data_[Mn4Bi4S8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7685]
_cell_length_b [3.9435]
_cell_length_c [9.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnBiS2Br]
_chemical_formula_sum '[Mn4 Bi4 S8 Br4]'
_cell_volume [479.6097]
_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
[
  Mn  Mn0  2  0.0000  0.5000  0.0000  1.0
  Mn  Mn1  2  0.0000  0.5000  0.5000  1.0
  Bi  Bi2  4  0.2145  0.0000  0.8031  1.0
  S  S3  4  0.0713  0.5000  0.7547  1.0
  S  S4  4  0.1360  0.0000  0.0535  1.0
  Br  Br5  4  0.1343  0.0000  0.4340  1.0
]