data_Ba2GaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   4.23
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaRe
_chemical_formula_sum   'Ba2 Ga1 Re1'
_cell_volume   123.73
_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
  Ba  Ba0  1  0.81  0.11  0.92  1.0
  Ba  Ba1  1  0.81  0.11  0.16  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.04  1.0

data_Ba2GaRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.23
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaRe
_chemical_formula_sum   'Ba2 Ga1 Re1'
_cell_volume   123.73
_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
  Ba  Ba0  1  0.81  0.11  0.16  1.0
  Ba  Ba1  1  0.81  0.11  0.92  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.04  1.0

Ba Ba Ga Re
Ba Ba Ga Re 0 2 + o + 1 3 + o o 1 2 + o o 2 3 o o o 