data_CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.13
_cell_angle_alpha   102.59
_cell_angle_beta   102.59
_cell_angle_gamma   27.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu
_chemical_formula_sum   'Cr3 Cu3'
_cell_volume   70.93
_cell_formula_units_Z   3
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  0.46  0.0  0.94  1.0
  Cr  Cr1  1  0.44  0.0  0.76  1.0
  Cr  Cr2  1  0.47  0.0  0.89  1.0
  Cu  Cu3  1  0.1  0.0  0.92  1.0
  Cu  Cu4  1  0.82  0.0  0.71  1.0
  Cu  Cu5  1  0.88  0.0  0.68  1.0

data_CrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.39
_cell_length_b   5.11
_cell_length_c   6.13
_cell_angle_alpha   102.59
_cell_angle_beta   90.0
_cell_angle_gamma   103.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu
_chemical_formula_sum   'Cr3 Cu3'
_cell_volume   70.93
_cell_formula_units_Z   3
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  0.53  0.11  1.0
  Cr  Cr1  1  0.0  0.54  0.06  1.0
  Cr  Cr2  1  0.0  0.56  0.24  1.0
  Cu  Cu3  1  0.0  0.12  0.32  1.0
  Cu  Cu4  1  0.0  0.18  0.29  1.0
  Cu  Cu5  1  0.0  0.9  0.08  1.0

Cr Cr Cr Cu Cu Cu
Cr Cr Cr Cu Cu Cu 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 3 5 - o o 3 4 - o o 4 5 o o o 