data_KZrCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   4.37
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCr2
_chemical_formula_sum   'K1 Zr1 Cr2'
_cell_volume   72.28
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.22  1.0
  Cr  Cr0  1  0.28  0.18  0.36  1.0
  Cr  Cr1  1  0.28  0.18  0.08  1.0

data_KZrCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.37
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCr2
_chemical_formula_sum   'K1 Zr1 Cr2'
_cell_volume   72.28
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.22  1.0
  Cr  Cr2  1  0.28  0.18  0.08  1.0
  Cr  Cr3  1  0.28  0.18  0.36  1.0

K Zr Cr Cr
K Zr Cr Cr 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 