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 [P2_1/m]
_cell_length_a [8.0512]
_cell_length_b [3.3228]
_cell_length_c [8.0990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaMnO2]
_chemical_formula_sum '[Ca4 Mn4 O8]'
_cell_volume [204.1053]
_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  2  0.3020  0.2500  0.9306  1.0
  Ca  Ca1  2  0.4349  0.7500  0.3132  1.0
  Mn  Mn2  2  0.0631  0.2500  0.1891  1.0
  Mn  Mn3  2  0.1820  0.7500  0.5581  1.0
  O  O4  2  0.0544  0.2500  0.6804  1.0
  O  O5  2  0.1751  0.7500  0.0627  1.0
  O  O6  2  0.3018  0.2500  0.4377  1.0
  O  O7  2  0.4331  0.7500  0.8081  1.0
]