data_[Bi4Mo4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2587]
_cell_length_b [3.2587]
_cell_length_c [6.7719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiMoS]
_chemical_formula_sum '[Bi4 Mo4 S4]'
_cell_volume [274.5088]
_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
[
  Bi  Bi0  4  0.1270  0.0000  0.9794  1
  Mo  Mo1  4  0.2384  0.0000  0.6532  1
  S  S2  4  0.1123  0.5000  0.4647  1
]