data_BaFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.6
_cell_angle_alpha   102.76
_cell_angle_beta   102.76
_cell_angle_gamma   38.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeRe2
_chemical_formula_sum   'Ba1 Fe1 Re2'
_cell_volume   88.32
_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  0.58  0.0  0.13  1.0
  Fe  Fe1  1  0.14  0.0  0.84  1.0
  Re  Re2  1  0.08  0.0  0.0  1.0
  Re  Re3  1  0.15  0.0  0.65  1.0

data_BaFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.69
_cell_length_c   6.6
_cell_angle_alpha   102.76
_cell_angle_beta   90.0
_cell_angle_gamma   109.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeRe2
_chemical_formula_sum   'Ba1 Fe1 Re2'
_cell_volume   88.32
_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  0.42  0.87  1.0
  Fe  Fe1  1  0.0  0.86  0.16  1.0
  Re  Re2  1  0.0  0.85  0.35  1.0
  Re  Re3  1  0.0  0.92  1.0  1.0

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