data_[Sr1Ca3Mn4O12]
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 [Pm]
_cell_length_a [5.3881]
_cell_length_b [7.6220]
_cell_length_c [5.4146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3Mn4O12]
_chemical_formula_sum '[Sr1 Ca3 Mn4 O12]'
_cell_volume [222.3647]
_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  0.4939  0.0000  0.4720  1.0
  Ca  Ca1  1  0.0080  0.0000  0.9616  1.0
  Ca  Ca2  1  0.5076  0.5000  0.5394  1.0
  Ca  Ca3  1  0.9933  0.5000  0.0367  1.0
  Mn  Mn4  2  0.0007  0.2524  0.5004  1.0
  Mn  Mn5  2  0.4993  0.2521  0.0014  1.0
  O  O6  2  0.2067  0.2159  0.2083  1.0
  O  O7  2  0.2832  0.2216  0.7180  1.0
  O  O8  2  0.7103  0.2906  0.2878  1.0
  O  O9  2  0.7878  0.2886  0.7870  1.0
  O  O10  1  0.0755  0.5000  0.4764  1.0
  O  O11  1  0.4258  0.5000  0.9791  1.0
  O  O12  1  0.5737  0.0000  0.0068  1.0
  O  O13  1  0.9460  0.0000  0.5224  1.0
]