data_KHfBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.62
_cell_angle_alpha   110.01
_cell_angle_beta   110.01
_cell_angle_gamma   30.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfBr2
_chemical_formula_sum   'K1 Hf1 Br2'
_cell_volume   135.1
_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  K3  1  0.98  0.0  0.76  1.0
  Hf  Hf2  1  0.11  0.0  1.0  1.0
  Br  Br0  1  0.44  0.0  0.21  1.0
  Br  Br1  1  0.36  0.0  0.32  1.0

data_KHfBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   6.52
_cell_length_c   6.62
_cell_angle_alpha   110.01
_cell_angle_beta   90.0
_cell_angle_gamma   105.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfBr2
_chemical_formula_sum   'K1 Hf1 Br2'
_cell_volume   135.1
_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  0.02  0.24  1.0
  Hf  Hf1  1  0.0  0.89  0.0  1.0
  Br  Br2  1  0.0  0.56  0.79  1.0
  Br  Br3  1  0.0  0.64  0.68  1.0

K Hf Br Br
K Hf Br Br 0 1 + o o 2 3 o o o 