data_KZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81
_cell_length_b   8.68
_cell_length_c   3.4
_cell_angle_alpha   80.92
_cell_angle_beta   76.65
_cell_angle_gamma   22.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrBi
_chemical_formula_sum   'K1 Zr1 Bi1'
_cell_volume   95.49
_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  K1  1  0.16  0.63  0.1  1.0
  Zr  Zr2  1  0.16  0.63  1.0  1.0
  Bi  Bi0  1  0.16  0.63  0.53  1.0

data_KZrBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   16.81
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   129.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrBi
_chemical_formula_sum   'K2 Zr2 Bi2'
_cell_volume   190.97
_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  0.16  0.0  0.26  1.0
  Zr  Zr1  2  0.16  0.0  0.16  1.0
  Bi  Bi2  2  0.16  0.0  0.69  1.0

K Zr Bi
K Zr Bi 0 1 o o - 0 2 o o o 1 2 o o + 1 2 o o o 