data_BaFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   151.59
_cell_angle_beta   129.86
_cell_angle_gamma   58.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Re
_chemical_formula_sum   'Ba1 Fe2 Re1'
_cell_volume   69.32
_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  0.54  1.0
  Fe  Fe1  1  0.0  0.44  0.63  1.0
  Fe  Fe2  1  0.0  0.0  0.48  1.0
  Re  Re3  1  0.0  0.44  0.41  1.0

data_BaFe2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.88
_cell_length_c   5.76
_cell_angle_alpha   115.07
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Re
_chemical_formula_sum   'Ba1 Fe2 Re1'
_cell_volume   69.32
_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  0.54  0.54  1.0
  Fe  Fe1  1  0.0  0.48  0.48  1.0
  Fe  Fe2  1  0.56  0.19  0.19  1.0
  Re  Re3  1  0.56  0.97  0.97  1.0

Ba Fe Fe Re
Ba Fe Fe Re 0 2 o o o 1 3 o o o 