data_CrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   141.33
_cell_angle_beta   141.33
_cell_angle_gamma   55.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2
_chemical_formula_sum   'Cr1 Cu2'
_cell_volume   38.38
_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  0.0  0.0  0.71  1.0
  Cu  Cu2  1  0.0  0.0  0.47  1.0

data_CrCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   117.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCu2
_chemical_formula_sum   'Cr2 Cu4'
_cell_volume   76.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.29  1.0
  Cu  Cu2  2  0.0  0.0  0.53  1.0

Cr Cu Cu
Cr Cu Cu 0 1 o o - 1 2 o o o 