data_CrFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   143.54
_cell_angle_beta   128.73
_cell_angle_gamma   64.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeRe2
_chemical_formula_sum   'Cr1 Fe1 Re2'
_cell_volume   54.35
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.16  1.0
  Re  Re2  1  0.0  0.13  0.1  1.0
  Re  Re3  1  0.54  0.0  0.05  1.0

data_CrFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.25
_cell_length_c   4.92
_cell_angle_alpha   115.63
_cell_angle_beta   108.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeRe2
_chemical_formula_sum   'Cr1 Fe1 Re2'
_cell_volume   54.35
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.16  0.16  1.0
  Re  Re2  1  0.0  0.05  0.52  1.0
  Re  Re3  1  0.87  0.98  0.98  1.0

Cr Fe Re Re
Cr Fe Re Re 0 2 o o o 0 1 o o o 0 3 o o o 0 3 - o o 1 2 o o o 1 3 - o o 2 3 o o o 2 3 - o o 