data_Cr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   5.06
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Cu
_chemical_formula_sum   'Cr6 Cu2'
_cell_volume   94.3
_cell_formula_units_Z   2
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  0.06  1.0
  Cr  Cr1  1  0.04  0.18  0.86  1.0
  Cr  Cr2  1  0.0  0.35  0.71  1.0
  Cr  Cr3  1  0.04  0.53  0.51  1.0
  Cr  Cr4  1  0.04  0.88  0.86  1.0
  Cr  Cr5  1  0.0  0.71  0.71  1.0
  Cu  Cu6  1  0.04  0.0  0.54  1.0
  Cu  Cu7  1  0.0  0.53  0.02  1.0

data_Cr3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.57
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Cu
_chemical_formula_sum   'Cr6 Cu2'
_cell_volume   94.3
_cell_formula_units_Z   2
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  0.94  0.0  1.0
  Cr  Cr1  1  0.0  0.29  0.65  1.0
  Cr  Cr2  1  0.0  0.29  0.29  1.0
  Cr  Cr3  1  0.96  0.14  0.12  1.0
  Cr  Cr4  1  0.96  0.14  0.82  1.0
  Cr  Cr5  1  0.96  0.49  0.47  1.0
  Cu  Cu6  1  0.0  0.98  0.47  1.0
  Cu  Cu7  1  0.96  0.46  0.0  1.0

Cr Cr Cr Cr Cr Cr Cu Cu
Cr Cr Cr Cr Cr Cr Cu Cu 0 4 o - - 0 1 o o - 1 2 o o o 1 6 o o o 1 7 o o + 2 3 o o o 2 6 o o o 2 7 o o + 3 5 o o o 4 5 o o o 4 6 o + o 4 7 o o + 5 6 o + o 5 7 o o + 