data_BaFeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81
_cell_length_b   7.63
_cell_length_c   3.03
_cell_angle_alpha   82.12
_cell_angle_beta   75.31
_cell_angle_gamma   22.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeRe
_chemical_formula_sum   'Ba1 Fe1 Re1'
_cell_volume   64.58
_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
  Ba  Ba0  1  0.78  0.45  0.02  1.0
  Fe  Fe1  1  0.78  0.45  0.85  1.0
  Re  Re2  1  0.78  0.45  0.96  1.0

data_BaFeRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.56
_cell_length_b   14.83
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   126.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFeRe
_chemical_formula_sum   'Ba2 Fe2 Re2'
_cell_volume   129.17
_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+1/2, y+1/2, z'
  4  '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
  Ba  Ba0  2  0.25  0.5  0.2  1.0
  Fe  Fe1  2  0.43  0.5  0.37  1.0
  Re  Re2  2  0.31  0.5  0.26  1.0

Ba Fe Re
Ba Fe Re 0 2 o o - 1 2 o o o 