data_KZrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrSb2
_chemical_formula_sum   'K1 Zr1 Sb2'
_cell_volume   107.0
_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  Zr3  1  0.92  0.92  0.0  1.0
  Sb  Sb1  1  0.0  0.92  0.57  1.0
  Sb  Sb2  1  0.92  0.0  0.57  1.0

data_KZrSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrSb2
_chemical_formula_sum   'K2 Zr2 Sb4'
_cell_volume   214.01
_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  0.42  0.5  -0.0  1.0
  Sb  Sb2  4  0.46  0.46  0.57  1.0

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