data_BiBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   3.25
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   109.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBAs2
_chemical_formula_sum   'Bi1 B1 As2'
_cell_volume   79.66
_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  0.96  0.0  0.86  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.1  0.63  0.9  1.0
  As  As1  1  0.1  0.63  0.82  1.0

data_BiBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.28
_cell_length_c   6.09
_cell_angle_alpha   109.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBAs2
_chemical_formula_sum   'Bi1 B1 As2'
_cell_volume   79.66
_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  0.04  0.14  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.37  0.9  0.1  1.0
  As  As3  1  0.37  0.9  0.18  1.0

Bi B As As
Bi B As As 0 1 + o + 2 3 o o o 