data_[Sr4Ca12Mn16O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5926]
_cell_length_b [11.1140]
_cell_length_c [15.4506]
_cell_angle_alpha [90.2434]
_cell_angle_beta [90.1126]
_cell_angle_gamma [91.3160]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa3Mn4O10]
_chemical_formula_sum '[Sr4 Ca12 Mn16 O40]'
_cell_volume [960.0886]
_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
[
  Sr  Sr0  1  0.0087  0.0022  0.1134  1
  Sr  Sr1  1  0.5108  0.2317  0.1175  1
  Sr  Sr2  1  0.5121  0.2399  0.3884  1
  Sr  Sr3  1  0.9815  0.5141  0.3771  1
  Ca  Ca4  1  0.0098  0.9603  0.3846  1
  Ca  Ca5  1  0.0101  0.9582  0.8827  1
  Ca  Ca6  1  0.0238  0.9943  0.6135  1
  Ca  Ca7  1  0.4837  0.2248  0.6212  1
  Ca  Ca8  1  0.5004  0.7781  0.1214  1
  Ca  Ca9  1  0.5069  0.7805  0.6218  1
  Ca  Ca10  1  0.5174  0.7596  0.8738  1
  Ca  Ca11  1  0.5233  0.7668  0.3768  1
  Ca  Ca12  1  0.5450  0.2324  0.8907  1
  Ca  Ca13  1  0.9581  0.5436  0.1293  1
  Ca  Ca14  1  0.9657  0.5451  0.6290  1
  Ca  Ca15  1  0.9790  0.5189  0.8716  1
  Mn  Mn16  1  0.0073  0.7567  0.7471  1
  Mn  Mn17  1  0.0081  0.7557  0.2480  1
  Mn  Mn18  1  0.0316  0.2383  0.5060  1
  Mn  Mn19  1  0.0470  0.2473  0.9942  1
  Mn  Mn20  1  0.4664  0.5054  0.4984  1
  Mn  Mn21  1  0.4666  0.5085  0.9852  1
  Mn  Mn22  1  0.5023  0.5151  0.7448  1
  Mn  Mn23  1  0.5026  0.5187  0.2526  1
  Mn  Mn24  1  0.5108  0.9922  0.9935  1
  Mn  Mn25  1  0.5121  0.9958  0.4981  1
  Mn  Mn26  1  0.5238  0.9941  0.7520  1
  Mn  Mn27  1  0.5267  0.9917  0.2528  1
  Mn  Mn28  1  0.9144  0.2705  0.7424  1
  Mn  Mn29  1  0.9410  0.2684  0.2475  1
  Mn  Mn30  1  0.9927  0.7427  0.0010  1
  Mn  Mn31  1  0.9998  0.7478  0.5039  1
  O  O32  1  0.0690  0.2389  0.1280  1
  O  O33  1  0.0696  0.2090  0.6338  1
  O  O34  1  0.0732  0.7521  0.1238  1
  O  O35  1  0.0827  0.7572  0.6269  1
  O  O36  1  0.1660  0.5911  0.9967  1
  O  O37  1  0.1857  0.5887  0.7536  1
  O  O38  1  0.1880  0.6040  0.5020  1
  O  O39  1  0.1954  0.5924  0.2499  1
  O  O40  1  0.2415  0.0959  0.4763  1
  O  O41  1  0.2558  0.1006  0.9696  1
  O  O42  1  0.2706  0.8482  0.9819  1
  O  O43  1  0.2933  0.8570  0.4848  1
  O  O44  1  0.2959  0.8601  0.2711  1
  O  O45  1  0.2998  0.8562  0.7714  1
  O  O46  1  0.3019  0.3546  0.5189  1
  O  O47  1  0.3398  0.3508  0.9976  1
  O  O48  1  0.4450  0.9982  0.6269  1
  O  O49  1  0.4598  0.9979  0.1267  1
  O  O50  1  0.5308  0.4751  0.3756  1
  O  O51  1  0.5710  0.4848  0.8699  1
  O  O52  1  0.5896  0.9873  0.3777  1
  O  O53  1  0.5945  0.9855  0.8732  1
  O  O54  1  0.6098  0.1621  0.7536  1
  O  O55  1  0.6617  0.1494  0.2518  1
  O  O56  1  0.6895  0.6276  0.0262  1
  O  O57  1  0.7032  0.4000  0.6812  1
  O  O58  1  0.7056  0.6264  0.5216  1
  O  O59  1  0.7097  0.6573  0.2284  1
  O  O60  1  0.7135  0.6608  0.7251  1
  O  O61  1  0.7168  0.4047  0.2046  1
  O  O62  1  0.7286  0.1486  0.5117  1
  O  O63  1  0.7614  0.1487  0.0016  1
  O  O64  1  0.7729  0.8778  0.0120  1
  O  O65  1  0.7853  0.8865  0.5168  1
  O  O66  1  0.8251  0.8972  0.2401  1
  O  O67  1  0.8382  0.9062  0.7354  1
  O  O68  1  0.9328  0.7393  0.8745  1
  O  O69  1  0.9435  0.7459  0.3767  1
  O  O70  1  0.9684  0.3014  0.8732  1
  O  O71  1  0.9929  0.2860  0.3785  1
]