data_[Bi2Te2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1443]
_cell_length_b [4.5122]
_cell_length_c [6.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BiTeS2]
_chemical_formula_sum '[Bi2 Te2 S4]'
_cell_volume [235.7502]
_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
[
  Bi  Bi0  2  0.5000  0.2187  0.2500  1
  Te  Te1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.3051  0.2256  0.5749  1
]