data_[Bi4Te4S2]
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_1/m]
_cell_length_a [6.2939]
_cell_length_b [4.4421]
_cell_length_c [12.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi2Te2S]
_chemical_formula_sum '[Bi4 Te4 S2]'
_cell_volume [336.4439]
_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  0.0951  0.2500  0.1440  1
  Bi  Bi1  2  0.2828  0.2500  0.5906  1
  Te  Te2  2  0.2014  0.7500  0.3892  1
  Te  Te3  2  0.3661  0.7500  0.7663  1
  S  S4  2  0.2240  0.7500  0.0453  1
]