data_CrCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   2.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Re
_chemical_formula_sum   'Cr1 Cu2 Re1'
_cell_volume   51.17
_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
  Cu  Cu1  1  0.24  0.03  0.27  1.0
  Cu  Cu2  1  0.24  0.97  0.27  1.0
  Re  Re3  1  0.48  0.0  0.0  1.0

data_CrCu2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   117.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Re
_chemical_formula_sum   'Cr1 Cu2 Re1'
_cell_volume   51.17
_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
  Re  Re1  1  0.0  0.48  0.0  1.0
  Cu  Cu2  1  0.27  0.24  0.97  1.0
  Cu  Cu3  1  0.27  0.24  0.03  1.0

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