data_[Ca4Mn4O8]
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 [Pnma]
_cell_length_a [11.3843]
_cell_length_b [3.2097]
_cell_length_c [5.7195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMnO2]
_chemical_formula_sum '[Ca4 Mn4 O8]'
_cell_volume [208.9897]
_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
[
  Ca  Ca0  4  0.1343  0.2500  0.0001  1
  Mn  Mn1  4  0.1125  0.2500  0.4951  1
  O  O2  4  0.0469  0.7500  0.7368  1
  O  O3  4  0.1961  0.7500  0.2772  1
]