data_KZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   4.33
_cell_angle_alpha   73.26
_cell_angle_beta   73.23
_cell_angle_gamma   33.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn2Br
_chemical_formula_sum   'K1 Zn2 Br1'
_cell_volume   128.91
_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  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.53  0.07  0.43  1.0
  Zn  Zn3  1  0.53  0.0  0.43  1.0
  Br  Br0  1  0.06  0.07  0.86  1.0

data_KZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.52
_cell_angle_alpha   106.74
_cell_angle_beta   106.74
_cell_angle_gamma   90.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn2Br
_chemical_formula_sum   'K1 Zn2 Br1'
_cell_volume   128.91
_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
  Zn  Zn1  1  0.0  0.96  0.53  1.0
  Zn  Zn2  1  0.07  0.03  0.6  1.0
  Br  Br3  1  0.07  0.99  0.13  1.0

K Zn Zn Br
K Zn Zn Br 0 3 o o - 1 2 o o o 