data_BaBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   5.65
_cell_angle_alpha   108.25
_cell_angle_beta   108.25
_cell_angle_gamma   39.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiAs2
_chemical_formula_sum   'Ba1 Bi1 As2'
_cell_volume   121.44
_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
  Ba  Ba2  1  0.66  0.0  0.67  1.0
  Bi  Bi3  1  0.78  0.0  0.71  1.0
  As  As0  1  0.33  0.0  0.32  1.0
  As  As1  1  0.79  0.0  0.64  1.0

data_BaBiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.65
_cell_length_c   6.0
_cell_angle_alpha   108.25
_cell_angle_beta   109.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiAs2
_chemical_formula_sum   'Ba1 Bi1 As2'
_cell_volume   121.44
_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
  Ba  Ba0  1  0.0  0.67  0.66  1.0
  Bi  Bi1  1  0.0  0.71  0.78  1.0
  As  As2  1  0.0  0.32  0.33  1.0
  As  As3  1  0.0  0.64  0.79  1.0

Ba Bi As As
Ba Bi As As 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 