data_GaBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   31.34
_cell_angle_beta   31.34
_cell_angle_gamma   31.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi2Se
_chemical_formula_sum   'Ga1 Bi2 Se1'
_cell_volume   110.58
_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  Ga2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.64  1.0
  Bi  Bi1  1  0.0  0.0  0.37  1.0
  Se  Se3  1  0.0  0.0  0.01  1.0

data_GaBi2Se
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.23
_cell_length_b   4.17
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   108.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   GaBi2Se
_chemical_formula_sum   'Ga2 Bi4 Se2'
_cell_volume   221.16
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  0.0  0.36  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ga Bi Bi Se
Ga Bi Bi Se 0 3 o o o 1 2 o o o 