data_[Ca32Ti4Mn28O96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.6920]
_cell_length_b [15.1783]
_cell_length_c [10.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca8TiMn7O24]
_chemical_formula_sum '[Ca32 Ti4 Mn28 O96]'
_cell_volume [1758.6045]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ca  Ca0  2  0.0037  0.2494  0.9770  1
  Ca  Ca1  2  0.0042  0.2490  0.4788  1
  Ca  Ca2  2  0.2457  0.2499  0.7270  1
  Ca  Ca3  2  0.2461  0.2486  0.2287  1
  Ca  Ca4  2  0.5049  0.2495  0.9773  1
  Ca  Ca5  2  0.5050  0.2502  0.4778  1
  Ca  Ca6  2  0.7449  0.2496  0.2277  1
  Ca  Ca7  2  0.7453  0.2502  0.7274  1
  Ca  Ca8  1  0.2538  0.0000  0.2723  1
  Ca  Ca9  1  0.2543  0.5000  0.7694  1
  Ca  Ca10  1  0.2544  0.0000  0.7728  1
  Ca  Ca11  1  0.2555  0.5000  0.2738  1
  Ca  Ca12  1  0.4956  0.0000  0.5226  1
  Ca  Ca13  1  0.4956  0.5000  0.5231  1
  Ca  Ca14  1  0.4957  0.0000  0.0224  1
  Ca  Ca15  1  0.4969  0.5000  0.0223  1
  Ca  Ca16  1  0.7527  0.5000  0.2726  1
  Ca  Ca17  1  0.7543  0.0000  0.2725  1
  Ca  Ca18  1  0.7544  0.0000  0.7724  1
  Ca  Ca19  1  0.7551  0.5000  0.7724  1
  Ca  Ca20  1  0.9947  0.5000  0.0197  1
  Ca  Ca21  1  0.9955  0.5000  0.5237  1
  Ca  Ca22  1  0.9956  0.0000  0.5225  1
  Ca  Ca23  1  0.9962  0.0000  0.0226  1
  Ti  Ti24  2  0.2499  0.3742  0.9990  1
  Ti  Ti25  2  0.9997  0.3744  0.2500  1
  Mn  Mn26  2  0.0002  0.3745  0.7489  1
  Mn  Mn27  2  0.0003  0.1249  0.7501  1
  Mn  Mn28  2  0.2501  0.1248  0.4998  1
  Mn  Mn29  2  0.2507  0.1243  0.0005  1
  Mn  Mn30  2  0.2512  0.3746  0.5001  1
  Mn  Mn31  2  0.5000  0.1251  0.7499  1
  Mn  Mn32  2  0.5001  0.3752  0.2512  1
  Mn  Mn33  2  0.5002  0.1251  0.2503  1
  Mn  Mn34  2  0.5012  0.3753  0.7500  1
  Mn  Mn35  2  0.7491  0.3753  0.0003  1
  Mn  Mn36  2  0.7499  0.1251  0.5003  1
  Mn  Mn37  2  0.7499  0.3754  0.5013  1
  Mn  Mn38  2  0.7500  0.1251  0.9998  1
  Mn  Mn39  2  0.9990  0.1243  0.2502  1
  O  O40  2  0.1027  0.3546  0.6027  1
  O  O41  2  0.1031  0.1452  0.6040  1
  O  O42  2  0.1033  0.1456  0.1043  1
  O  O43  2  0.1045  0.3553  0.1051  1
  O  O44  2  0.1441  0.3556  0.8527  1
  O  O45  2  0.1467  0.1453  0.3543  1
  O  O46  2  0.1471  0.1455  0.8540  1
  O  O47  2  0.1475  0.3557  0.3564  1
  O  O48  2  0.2871  0.2477  0.0083  1
  O  O49  2  0.2897  0.2497  0.5100  1
  O  O50  2  0.3530  0.1047  0.6461  1
  O  O51  2  0.3530  0.3953  0.6465  1
  O  O52  2  0.3532  0.1044  0.1465  1
  O  O53  2  0.3556  0.3942  0.1463  1
  O  O54  2  0.3970  0.1048  0.3960  1
  O  O55  2  0.3973  0.1044  0.8961  1
  O  O56  2  0.3975  0.3943  0.8929  1
  O  O57  2  0.3976  0.3956  0.3968  1
  O  O58  2  0.4607  0.2502  0.2596  1
  O  O59  2  0.4609  0.2501  0.7600  1
  O  O60  2  0.6022  0.3550  0.1038  1
  O  O61  2  0.6028  0.3547  0.6037  1
  O  O62  2  0.6030  0.1452  0.6039  1
  O  O63  2  0.6030  0.1453  0.1040  1
  O  O64  2  0.6469  0.1452  0.3539  1
  O  O65  2  0.6471  0.1453  0.8540  1
  O  O66  2  0.6473  0.3546  0.8537  1
  O  O67  2  0.6474  0.3549  0.3538  1
  O  O68  2  0.7889  0.2501  0.0100  1
  O  O69  2  0.7894  0.2502  0.5096  1
  O  O70  2  0.8525  0.3945  0.1436  1
  O  O71  2  0.8526  0.3955  0.6467  1
  O  O72  2  0.8527  0.1044  0.1461  1
  O  O73  2  0.8530  0.1047  0.6460  1
  O  O74  2  0.8935  0.3942  0.3966  1
  O  O75  2  0.8968  0.1043  0.3965  1
  O  O76  2  0.8970  0.1048  0.8961  1
  O  O77  2  0.8971  0.3950  0.8962  1
  O  O78  2  0.9605  0.2498  0.7594  1
  O  O79  2  0.9630  0.2477  0.2589  1
  O  O80  1  0.0368  0.5000  0.2410  1
  O  O81  1  0.0392  0.0000  0.7402  1
  O  O82  1  0.0395  0.0000  0.2404  1
  O  O83  1  0.0395  0.5000  0.7405  1
  O  O84  1  0.2105  0.0000  0.9902  1
  O  O85  1  0.2108  0.0000  0.4903  1
  O  O86  1  0.2111  0.5000  0.4900  1
  O  O87  1  0.2131  0.5000  0.9920  1
  O  O88  1  0.5392  0.0000  0.7403  1
  O  O89  1  0.5393  0.0000  0.2403  1
  O  O90  1  0.5394  0.5000  0.2404  1
  O  O91  1  0.5403  0.5000  0.7395  1
  O  O92  1  0.7100  0.5000  0.9894  1
  O  O93  1  0.7102  0.5000  0.4903  1
  O  O94  1  0.7107  0.0000  0.9903  1
  O  O95  1  0.7108  0.0000  0.4902  1
]