data_GaBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   140.85
_cell_angle_beta   140.85
_cell_angle_gamma   56.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBiSe2
_chemical_formula_sum   'Ga1 Bi1 Se2'
_cell_volume   98.25
_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  Ga1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.11  0.77  1.0
  Se  Se2  1  0.11  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.54  1.0

data_GaBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.29
_cell_angle_alpha   109.57
_cell_angle_beta   109.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBiSe2
_chemical_formula_sum   'Ga1 Bi1 Se2'
_cell_volume   98.25
_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  Ga0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.34  0.11  0.34  1.0
  Se  Se2  1  0.23  0.0  0.34  1.0
  Se  Se3  1  0.46  0.0  0.46  1.0

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