data_KCrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   154.1
_cell_angle_beta   147.04
_cell_angle_gamma   42.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrNi
_chemical_formula_sum   'K1 Cr1 Ni1'
_cell_volume   69.05
_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  0.0  0.0  0.27  1.0
  Cr  Cr0  1  0.0  0.0  0.62  1.0
  Ni  Ni2  1  0.0  0.0  0.83  1.0

data_KCrNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.76
_cell_length_c   6.63
_cell_angle_alpha   106.48
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrNi
_chemical_formula_sum   'K1 Cr1 Ni1'
_cell_volume   69.05
_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  0.73  0.73  0.73  1.0
  Cr  Cr1  1  0.38  0.38  0.38  1.0
  Ni  Ni2  1  0.17  0.17  0.17  1.0

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