data_KZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.65
_cell_angle_alpha   107.78
_cell_angle_beta   107.78
_cell_angle_gamma   31.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrBr2
_chemical_formula_sum   'K1 Zr1 Br2'
_cell_volume   137.83
_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  K2  1  0.62  0.0  0.97  1.0
  Zr  Zr3  1  0.52  0.0  0.87  1.0
  Br  Br0  1  0.77  0.0  0.53  1.0
  Br  Br1  1  0.81  0.0  0.38  1.0

data_KZrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   6.45
_cell_length_c   6.65
_cell_angle_alpha   107.78
_cell_angle_beta   90.0
_cell_angle_gamma   105.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrBr2
_chemical_formula_sum   'K1 Zr1 Br2'
_cell_volume   137.83
_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  0.38  0.03  1.0
  Zr  Zr1  1  0.0  0.48  0.13  1.0
  Br  Br2  1  0.0  0.19  0.62  1.0
  Br  Br3  1  0.0  0.23  0.47  1.0

K Zr Br Br
K Zr Br Br 0 1 o o o 2 3 o o o 