data_[Ca4Mn4Br4O8]
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
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1387]
_cell_length_b [3.8460]
_cell_length_c [8.9457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMnBrO2]
_chemical_formula_sum '[Ca4 Mn4 Br4 O8]'
_cell_volume [339.1802]
_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  0.1015  0.5000  0.7865  1
  Mn  Mn1  4  0.1478  0.0000  0.5224  1
  Br  Br2  4  0.1622  0.5000  0.1265  1
  O  O3  4  0.0271  0.0000  0.6559  1
  O  O4  4  0.1939  0.5000  0.5664  1
]