data_BaFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.98
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   98.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeRe2
_chemical_formula_sum   'Ba1 Fe1 Re2'
_cell_volume   83.68
_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  0.91  0.99  0.66  1.0
  Fe  Fe1  1  0.85  0.0  0.98  1.0
  Re  Re2  1  0.07  0.99  0.11  1.0
  Re  Re3  1  0.95  0.0  0.04  1.0

data_BaFeRe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.96
_cell_length_b   3.98
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   98.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaFeRe2
_chemical_formula_sum   'Ba1 Fe1 Re2'
_cell_volume   83.68
_cell_formula_units_Z   1
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  1  0.91  0.5  0.66  1.0
  Fe  Fe1  1  0.85  0.5  0.98  1.0
  Re  Re2  1  0.07  0.5  0.11  1.0
  Re  Re3  1  0.95  0.5  0.04  1.0

Ba Fe Re Re