data_[Ca8Mn8O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C222_1]
_cell_length_a [5.4486]
_cell_length_b [9.3517]
_cell_length_c [9.0571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CaMnO3]
_chemical_formula_sum '[Ca8 Mn8 O24]'
_cell_volume [461.4948]
_cell_formula_units_Z [8]
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  4  0.0000  0.3578  0.7500  1.0
  Ca  Ca1  4  0.0392  0.0000  0.5000  1.0
  Mn  Mn2  8  0.0479  0.3307  0.3888  1.0
  O  O3  8  0.1377  0.2462  0.9586  1.0
  O  O4  8  0.2206  0.4125  0.2117  1.0
  O  O5  4  0.0000  0.1755  0.2500  1.0
  O  O6  4  0.1146  0.5000  0.5000  1.0
]