data_KZr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Sb
_chemical_formula_sum   'K1 Zr2 Sb1'
_cell_volume   103.84
_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  0.62  0.46  0.57  1.0
  Zr  Zr3  1  0.62  0.54  0.57  1.0
  Sb  Sb1  1  0.24  0.0  0.0  1.0

data_KZr2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   115.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Sb
_chemical_formula_sum   'K1 Zr2 Sb1'
_cell_volume   103.84
_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  0.57  0.62  0.46  1.0
  Zr  Zr2  1  0.57  0.62  0.54  1.0
  Sb  Sb3  1  0.0  0.24  0.0  1.0

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