data_K2CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.45
_cell_angle_alpha   102.46
_cell_angle_beta   102.46
_cell_angle_gamma   58.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrCu
_chemical_formula_sum   'K2 Cr1 Cu1'
_cell_volume   144.96
_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
  K  K2  1  0.73  0.0  0.44  1.0
  K  K3  1  0.62  0.0  0.81  1.0
  Cr  Cr0  1  0.02  0.0  0.13  1.0
  Cu  Cu1  1  0.37  0.0  0.08  1.0

data_K2CrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.57
_cell_length_c   8.45
_cell_angle_alpha   102.46
_cell_angle_beta   90.0
_cell_angle_gamma   119.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrCu
_chemical_formula_sum   'K2 Cr1 Cu1'
_cell_volume   144.96
_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
  K  K0  1  0.0  0.27  0.56  1.0
  K  K1  1  0.0  0.38  0.19  1.0
  Cr  Cr2  1  0.0  0.98  0.87  1.0
  Cu  Cu3  1  0.0  0.63  0.92  1.0

K K Cr Cu
K K Cr Cu 0 3 o o o 0 2 o o o 0 2 + o o 0 1 o o o 1 3 o o + 1 2 + o + 2 3 o o o 