data_BaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   146.25
_cell_angle_beta   130.31
_cell_angle_gamma   61.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe
_chemical_formula_sum   'Ba2 Re2'
_cell_volume   125.15
_cell_formula_units_Z   2
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  0.94  0.4  0.25  1.0
  Ba  Ba1  1  0.0  0.4  0.5  1.0
  Re  Re2  1  0.0  0.21  0.19  1.0
  Re  Re3  1  0.94  0.6  0.56  1.0

data_BaRe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.88
_cell_length_b   5.61
_cell_length_c   6.68
_cell_angle_alpha   114.84
_cell_angle_beta   106.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaRe
_chemical_formula_sum   'Ba2 Re2'
_cell_volume   125.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.37  0.4  1.0
  Re  Re1  2  0.31  0.49  0.52  1.0

Ba Ba Re Re