data_Bi5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi5As3
_chemical_formula_sum   'Bi5 As3'
_cell_volume   216.02
_cell_formula_units_Z   1
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  Bi3  1  0.85  0.0  0.0  1.0
  Bi  Bi4  1  0.93  0.35  0.0  1.0
  Bi  Bi5  1  0.93  0.65  0.0  1.0
  Bi  Bi6  1  0.01  0.0  0.64  1.0
  Bi  Bi7  1  0.7  0.0  0.64  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.85  0.69  0.64  1.0
  As  As2  1  0.85  0.31  0.64  1.0

data_Bi5As3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   107.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi5As3
_chemical_formula_sum   'Bi5 As3'
_cell_volume   216.02
_cell_formula_units_Z   1
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  1  0.0  0.85  0.0  1.0
  Bi  Bi1  1  0.0  0.93  0.65  1.0
  Bi  Bi2  1  0.0  0.93  0.35  1.0
  Bi  Bi3  1  0.64  0.01  0.0  1.0
  Bi  Bi4  1  0.64  0.7  0.0  1.0
  As  As5  1  0.0  0.0  0.0  1.0
  As  As6  1  0.64  0.85  0.31  1.0
  As  As7  1  0.64  0.85  0.69  1.0

Bi Bi Bi Bi Bi As As As