data_[Sr1Ca7Ti2Mn6O21]
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
  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 [P1]
_cell_length_a [7.7465]
_cell_length_b [7.8498]
_cell_length_c [7.8793]
_cell_angle_alpha [90.6353]
_cell_angle_beta [90.5178]
_cell_angle_gamma [90.0639]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Ti2Mn6O21]
_chemical_formula_sum '[Sr1 Ca7 Ti2 Mn6 O21]'
_cell_volume [479.0817]
_cell_formula_units_Z [1]
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  0.7395  0.2429  0.7595  1
  Ca  Ca1  1  0.2522  0.2532  0.2806  1
  Ca  Ca2  1  0.2546  0.7063  0.2455  1
  Ca  Ca3  1  0.2695  0.6977  0.7349  1
  Ca  Ca4  1  0.2818  0.2462  0.7765  1
  Ca  Ca5  1  0.7293  0.2818  0.2320  1
  Ca  Ca6  1  0.7354  0.7072  0.7179  1
  Ca  Ca7  1  0.7616  0.7290  0.2537  1
  Ti  Ti8  1  0.0079  0.9924  0.5126  1
  Ti  Ti9  1  0.0136  0.9878  0.9828  1
  Mn  Mn10  1  0.0023  0.5108  0.9943  1
  Mn  Mn11  1  0.4921  0.4993  0.4937  1
  Mn  Mn12  1  0.4956  0.0146  0.0198  1
  Mn  Mn13  1  0.4976  0.9843  0.5076  1
  Mn  Mn14  1  0.4987  0.5068  0.0024  1
  Mn  Mn15  1  0.9988  0.4766  0.4870  1
  O  O16  1  0.0146  0.7712  0.0509  1
  O  O17  1  0.0232  0.7694  0.4340  1
  O  O18  1  0.0270  0.0068  0.7510  1
  O  O19  1  0.0414  0.4699  0.2346  1
  O  O20  1  0.2104  0.0932  0.0454  1
  O  O21  1  0.2467  0.4985  0.9497  1
  O  O22  1  0.2491  0.4390  0.5372  1
  O  O23  1  0.2531  0.0431  0.4932  1
  O  O24  1  0.4453  0.7412  0.4934  1
  O  O25  1  0.4604  0.4720  0.2583  1
  O  O26  1  0.4812  0.0140  0.7575  1
  O  O27  1  0.4830  0.7625  0.0294  1
  O  O28  1  0.5146  0.2624  0.9834  1
  O  O29  1  0.5238  0.0574  0.2751  1
  O  O30  1  0.5271  0.4995  0.7347  1
  O  O31  1  0.7436  0.5091  0.4600  1
  O  O32  1  0.7447  0.9481  0.5382  1
  O  O33  1  0.7541  0.5170  0.0318  1
  O  O34  1  0.8088  0.0823  0.0310  1
  O  O35  1  0.9543  0.1978  0.4184  1
  O  O36  1  0.9630  0.5088  0.7420  1
]