data_[Bi4As4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9288]
_cell_length_b [4.3736]
_cell_length_c [8.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiAsCl]
_chemical_formula_sum '[Bi4 As4 Cl4]'
_cell_volume [355.3767]
_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  0.1715  0.0000  0.2626  1.0
  As  As1  4  0.1156  0.5000  0.4672  1.0
  Cl  Cl2  4  0.1273  0.0000  0.8419  1.0
]