data_GaRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRe2Se
_chemical_formula_sum   'Ga1 Re2 Se1'
_cell_volume   68.73
_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  0.2  1.0
  Re  Re1  1  0.47  0.0  0.71  1.0
  Re  Re2  1  0.0  0.0  0.55  1.0
  Se  Se3  1  0.47  0.0  0.28  1.0

data_GaRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRe2Se
_chemical_formula_sum   'Ga1 Re2 Se1'
_cell_volume   68.73
_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  0.2  1.0
  Re  Re1  1  0.0  0.0  0.55  1.0
  Re  Re2  1  0.47  0.0  0.71  1.0
  Se  Se3  1  0.47  0.0  0.28  1.0

Ga Re Re Se
Ga Re Re Se 0 3 - o o 0 3 o o o 1 2 o o o 1 2 + o o 