data_HfPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   4.58
_cell_angle_alpha   106.53
_cell_angle_beta   106.53
_cell_angle_gamma   26.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPtBr2
_chemical_formula_sum   'Hf1 Pt1 Br2'
_cell_volume   100.59
_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
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.3  0.0  0.19  1.0
  Br  Br0  1  0.03  0.0  0.69  1.0
  Br  Br1  1  0.58  0.0  0.69  1.0

data_HfPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.58
_cell_length_c   7.17
_cell_angle_alpha   106.53
_cell_angle_beta   103.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPtBr2
_chemical_formula_sum   'Hf1 Pt1 Br2'
_cell_volume   100.59
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.19  0.3  1.0
  Br  Br2  1  0.0  0.69  0.58  1.0
  Br  Br3  1  0.0  0.69  0.03  1.0

Hf Pt Br Br
Hf Pt Br Br 0 2 o o - 0 1 o o o 0 3 - o - 1 2 o o - 1 3 o o o 2 3 - o o 3 3 + - o 