data_BaFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.16
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Re
_chemical_formula_sum   'Ba1 Fe2 Re1'
_cell_volume   73.3
_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  0.0  0.0  0.88  1.0
  Fe  Fe1  1  0.49  0.58  0.82  1.0
  Fe  Fe2  1  0.0  0.0  0.81  1.0
  Re  Re3  1  0.49  0.58  0.14  1.0

data_BaFe2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.16
_cell_length_b   2.98
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaFe2Re
_chemical_formula_sum   'Ba1 Fe2 Re1'
_cell_volume   73.3
_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  0.0  0.0  0.88  1.0
  Fe  Fe1  1  0.0  0.0  0.81  1.0
  Fe  Fe2  1  0.58  0.5  0.82  1.0
  Re  Re3  1  0.58  0.5  0.14  1.0

Ba Fe Fe Re