data_CrCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.51
_cell_angle_alpha   101.69
_cell_angle_beta   101.69
_cell_angle_gamma   34.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuRe2
_chemical_formula_sum   'Cr1 Cu1 Re2'
_cell_volume   54.33
_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  0.95  0.0  0.2  1.0
  Cu  Cu1  1  0.49  0.0  0.29  1.0
  Re  Re2  1  0.02  0.0  0.0  1.0
  Re  Re3  1  0.48  0.0  0.13  1.0

data_CrCuRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.51
_cell_length_c   4.67
_cell_angle_alpha   101.69
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuRe2
_chemical_formula_sum   'Cr1 Cu1 Re2'
_cell_volume   54.33
_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  0.2  0.95  1.0
  Re  Re1  1  0.0  0.0  0.02  1.0
  Re  Re2  1  0.0  0.13  0.48  1.0
  Cu  Cu3  1  0.0  0.29  0.49  1.0

Cr Cu Re Re
Cr Cu Re Re 0 2 + o o 1 3 o o o 