data_[Mn2Bi8S14]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9800]
_cell_length_b [3.9941]
_cell_length_c [12.0162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnBi4S7]
_chemical_formula_sum '[Mn2 Bi8 S14]'
_cell_volume [602.0136]
_cell_formula_units_Z [2]
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  0.0000  0.5000  1.0
  Bi  Bi1  4  0.1197  0.0000  0.9243  1.0
  Bi  Bi2  4  0.1824  0.5000  0.3400  1.0
  S  S3  4  0.0319  0.0000  0.3066  1.0
  S  S4  4  0.1474  0.5000  0.5480  1.0
  S  S5  4  0.2428  0.5000  0.8579  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]