data_Ba2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08
_cell_length_b   9.08
_cell_length_c   9.08
_cell_angle_alpha   32.15
_cell_angle_beta   32.15
_cell_angle_gamma   32.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BiAs
_chemical_formula_sum   'Ba2 Bi1 As1'
_cell_volume   188.46
_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  Ba1  1  0.0  0.0  0.04  1.0
  Ba  Ba2  1  0.0  0.0  0.47  1.0
  Bi  Bi3  1  0.0  0.0  0.99  1.0
  As  As0  1  0.0  0.0  0.21  1.0

data_Ba2BiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.71
_cell_length_b   5.03
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2BiAs
_chemical_formula_sum   'Ba4 Bi2 As2'
_cell_volume   376.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.53  1.0
  Ba  Ba1  2  0.0  0.0  0.96  1.0
  Bi  Bi2  2  0.0  0.0  0.01  1.0
  As  As3  2  0.0  0.0  0.79  1.0

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