data_CrCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.5
_cell_length_b   3.57
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   92.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuNi2
_chemical_formula_sum   'Cr1 Cu1 Ni2'
_cell_volume   44.89
_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  0.89  0.0  0.52  1.0
  Ni  Ni2  1  0.07  0.78  0.82  1.0
  Ni  Ni3  1  0.21  0.78  0.22  1.0

data_CrCuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   3.57
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   92.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuNi2
_chemical_formula_sum   'Cr1 Cu1 Ni2'
_cell_volume   44.89
_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  0.89  0.0  0.52  1.0
  Ni  Ni2  1  0.07  0.78  0.82  1.0
  Ni  Ni3  1  0.21  0.78  0.22  1.0

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