data_[Sr4Ca12Mn16O48]
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 [P-1]
_cell_length_a [5.3835]
_cell_length_b [10.8694]
_cell_length_c [15.2797]
_cell_angle_alpha [89.9629]
_cell_angle_beta [89.9964]
_cell_angle_gamma [89.9671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrCa3Mn4O12]
_chemical_formula_sum '[Sr4 Ca12 Mn16 O48]'
_cell_volume [894.0985]
_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  2  0.0044  0.2637  0.3740  1
  Sr  Sr1  2  0.4923  0.5160  0.3736  1
  Ca  Ca2  2  0.0086  0.7726  0.8755  1
  Ca  Ca3  2  0.0093  0.2722  0.8756  1
  Ca  Ca4  2  0.0093  0.7721  0.3746  1
  Ca  Ca5  2  0.4909  0.0216  0.8751  1
  Ca  Ca6  2  0.4911  0.5232  0.8760  1
  Ca  Ca7  2  0.4932  0.0194  0.3750  1
  Mn  Mn8  2  0.0010  0.5011  0.2471  1
  Mn  Mn9  2  0.0024  0.9979  0.2480  1
  Mn  Mn10  2  0.4970  0.2474  0.5021  1
  Mn  Mn11  2  0.4973  0.2479  0.2468  1
  Mn  Mn12  2  0.4993  0.7505  0.0006  1
  Mn  Mn13  2  0.4994  0.7511  0.2483  1
  Mn  Mn14  1  0.0000  0.0000  0.0000  1
  Mn  Mn15  1  0.0000  0.0000  0.5000  1
  Mn  Mn16  1  0.0000  0.5000  0.0000  1
  Mn  Mn17  1  0.0000  0.5000  0.5000  1
  O  O18  2  0.0548  0.5037  0.6266  1
  O  O19  2  0.0738  0.0061  0.6262  1
  O  O20  2  0.0786  0.0090  0.1238  1
  O  O21  2  0.0786  0.5115  0.1234  1
  O  O22  2  0.2050  0.6492  0.2665  1
  O  O23  2  0.2059  0.6461  0.9795  1
  O  O24  2  0.2061  0.1449  0.7716  1
  O  O25  2  0.2062  0.1459  0.9795  1
  O  O26  2  0.2132  0.6467  0.4822  1
  O  O27  2  0.2136  0.6434  0.7716  1
  O  O28  2  0.2154  0.1389  0.4846  1
  O  O29  2  0.2157  0.1398  0.2641  1
  O  O30  2  0.2840  0.3907  0.4863  1
  O  O31  2  0.2865  0.3930  0.2611  1
  O  O32  2  0.2875  0.8943  0.4803  1
  O  O33  2  0.2884  0.8948  0.7706  1
  O  O34  2  0.2918  0.3935  0.7727  1
  O  O35  2  0.2926  0.8955  0.2698  1
  O  O36  2  0.2936  0.8961  0.9793  1
  O  O37  2  0.2943  0.3959  0.9797  1
  O  O38  2  0.4206  0.7617  0.1244  1
  O  O39  2  0.4220  0.2588  0.1228  1
  O  O40  2  0.4230  0.2509  0.6271  1
  O  O41  2  0.4483  0.7594  0.6257  1
]