data_KZrCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   10.56
_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   77.86
_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  0.28  1.0
  Cr  Cr0  1  0.36  0.36  0.53  1.0
  Cr  Cr1  1  0.36  0.36  0.03  1.0

data_KZrCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrCr2
_chemical_formula_sum   'K2 Zr2 Cr4'
_cell_volume   155.71
_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  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.28  1.0
  Cr  Cr2  2  0.36  0.0  0.03  1.0
  Cr  Cr3  2  0.36  0.0  0.53  1.0

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