data_BiBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.94
_cell_angle_alpha   108.24
_cell_angle_beta   108.24
_cell_angle_gamma   46.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBAs2
_chemical_formula_sum   'Bi1 B1 As2'
_cell_volume   84.13
_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  0.25  0.0  0.99  1.0
  B  B2  1  0.25  0.0  0.42  1.0
  As  As0  1  0.39  0.0  0.28  1.0
  As  As1  1  0.51  0.0  0.62  1.0

data_BiBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.21
_cell_length_c   6.9
_cell_angle_alpha   72.81
_cell_angle_beta   75.98
_cell_angle_gamma   66.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBAs2
_chemical_formula_sum   'Bi1 B1 As2'
_cell_volume   84.13
_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  0.27  0.99  1.0
  B  B1  1  0.0  0.83  0.42  1.0
  As  As2  1  0.0  0.11  0.28  1.0
  As  As3  1  0.0  0.89  0.62  1.0

Bi B As As