data_Cr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   12.43
_cell_length_c   4.41
_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   'Cr18 Cu6'
_cell_volume   281.66
_cell_formula_units_Z   6
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  0.28  0.07  0.68  1.0
  Cr  Cr1  1  0.28  0.36  0.68  1.0
  Cr  Cr2  1  0.23  0.22  0.21  1.0
  Cr  Cr3  1  0.34  0.0  0.2  1.0
  Cr  Cr4  1  0.29  0.29  0.73  1.0
  Cr  Cr5  1  0.29  0.14  0.73  1.0
  Cr  Cr6  1  0.0  0.0  0.29  1.0
  Cr  Cr7  1  0.0  0.27  0.92  1.0
  Cr  Cr8  1  0.0  0.16  0.92  1.0
  Cr  Cr9  1  0.86  0.07  0.68  1.0
  Cr  Cr10  1  0.86  0.36  0.68  1.0
  Cr  Cr11  1  0.91  0.22  0.21  1.0
  Cr  Cr12  1  0.8  0.0  0.2  1.0
  Cr  Cr13  1  0.85  0.29  0.73  1.0
  Cr  Cr14  1  0.85  0.14  0.73  1.0
  Cr  Cr15  1  0.57  0.22  0.11  1.0
  Cr  Cr16  1  0.57  0.05  0.49  1.0
  Cr  Cr17  1  0.57  0.38  0.49  1.0
  Cu  Cu18  1  0.0  0.22  0.01  1.0
  Cu  Cu19  1  0.0  0.06  0.47  1.0
  Cu  Cu20  1  0.0  0.37  0.47  1.0
  Cu  Cu21  1  0.57  0.0  0.4  1.0
  Cu  Cu22  1  0.57  0.28  0.94  1.0
  Cu  Cu23  1  0.57  0.15  0.94  1.0

data_Cr3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   5.14
_cell_length_c   12.43
_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   'Cr18 Cu6'
_cell_volume   281.66
_cell_formula_units_Z   6
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  0.11  0.57  0.22  1.0
  Cr  Cr1  1  0.2  0.34  0.0  1.0
  Cr  Cr2  1  0.2  0.8  0.0  1.0
  Cr  Cr3  1  0.21  0.23  0.22  1.0
  Cr  Cr4  1  0.21  0.91  0.22  1.0
  Cr  Cr5  1  0.29  0.0  0.0  1.0
  Cr  Cr6  1  0.49  0.57  0.05  1.0
  Cr  Cr7  1  0.49  0.57  0.38  1.0
  Cr  Cr8  1  0.68  0.28  0.07  1.0
  Cr  Cr9  1  0.68  0.28  0.36  1.0
  Cr  Cr10  1  0.68  0.86  0.07  1.0
  Cr  Cr11  1  0.68  0.86  0.36  1.0
  Cr  Cr12  1  0.73  0.29  0.14  1.0
  Cr  Cr13  1  0.73  0.29  0.29  1.0
  Cr  Cr14  1  0.73  0.85  0.14  1.0
  Cr  Cr15  1  0.73  0.85  0.29  1.0
  Cr  Cr16  1  0.92  0.0  0.16  1.0
  Cr  Cr17  1  0.92  0.0  0.27  1.0
  Cu  Cu18  1  0.01  0.0  0.22  1.0
  Cu  Cu19  1  0.4  0.57  0.0  1.0
  Cu  Cu20  1  0.47  0.0  0.06  1.0
  Cu  Cu21  1  0.47  0.0  0.37  1.0
  Cu  Cu22  1  0.94  0.57  0.15  1.0
  Cu  Cu23  1  0.94  0.57  0.28  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cu Cu Cu Cu Cu Cu
Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cu Cu Cu Cu Cu Cu 0 5 o o o 1 4 o o o 1 17 o o o 2 8 o o - 2 18 o o o 2 7 o o - 2 11 - o o 2 15 o o o 3 6 o o o 3 21 o o o 6 12 - o o 6 19 o o o 7 18 o o + 8 18 o o + 9 14 o o o 9 19 + o o 10 13 o o o 10 17 o o o 10 20 + o o 11 18 + o o 15 23 o o - 15 22 o o - 16 21 o o o 