data_KZr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.97
_cell_length_b   11.97
_cell_length_c   11.97
_cell_angle_alpha   15.79
_cell_angle_beta   15.79
_cell_angle_gamma   15.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Sb
_chemical_formula_sum   'K1 Zr2 Sb1'
_cell_volume   110.5
_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  Zr2  1  0.0  0.0  0.08  1.0
  Zr  Zr3  1  0.0  0.0  0.36  1.0
  Sb  Sb1  1  0.0  0.0  0.72  1.0

data_KZr2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   3.29
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   99.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZr2Sb
_chemical_formula_sum   'K2 Zr4 Sb2'
_cell_volume   221.0
_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  0.64  1.0
  Zr  Zr2  2  0.0  0.0  0.92  1.0
  Sb  Sb3  2  0.0  0.0  0.28  1.0

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