data_GaBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   121.7
_cell_angle_beta   121.7
_cell_angle_gamma   87.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi2As
_chemical_formula_sum   'Ga1 Bi2 As1'
_cell_volume   102.85
_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
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.59  0.92  1.0
  Bi  Bi2  1  0.59  0.0  0.92  1.0
  As  As0  1  0.0  0.0  0.85  1.0

data_GaBi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   133.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaBi2As
_chemical_formula_sum   'Ga2 Bi4 As2'
_cell_volume   205.69
_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
  Ga  Ga0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.21  0.21  0.34  1.0
  As  As2  2  0.0  0.0  0.85  1.0

Ga Bi Bi As
Ga Bi Bi As 0 3 o o - 0 1 o - - 0 2 - o - 1 3 o + o 2 3 + o o 