data_K2CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrNi
_chemical_formula_sum   'K2 Cr1 Ni1'
_cell_volume   122.44
_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  K1  1  0.73  0.73  0.35  1.0
  K  K2  1  0.0  0.0  0.45  1.0
  Cr  Cr0  1  0.0  0.0  0.66  1.0
  Ni  Ni3  1  0.73  0.73  0.05  1.0

data_K2CrNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2CrNi
_chemical_formula_sum   'K4 Cr2 Ni2'
_cell_volume   244.88
_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
  K  K0  2  0.0  0.0  0.45  1.0
  K  K1  2  0.23  0.5  0.35  1.0
  Cr  Cr2  2  0.0  0.0  0.66  1.0
  Ni  Ni3  2  0.23  0.5  0.05  1.0

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