data_[Bi6As6]
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
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.5731]
_cell_length_b [17.9983]
_cell_length_c [7.4557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BiAs]
_chemical_formula_sum '[Bi6 As6]'
_cell_volume [1553.0067]
_cell_formula_units_Z [6]
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  0.1350  0.4230  0.6163  1
  Bi  Bi1  2  0.0000  0.4167  0.1170  1
  As  As2  4  0.1097  0.5206  0.3268  1
  As  As3  2  0.0000  0.5144  0.8260  1
]