data_HfAg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   155.98
_cell_angle_beta   145.11
_cell_angle_gamma   42.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAg2Br
_chemical_formula_sum   'Hf1 Ag2 Br1'
_cell_volume   103.09
_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  Hf3  1  0.0  0.29  0.23  1.0
  Ag  Ag0  1  0.0  0.0  0.87  1.0
  Ag  Ag1  1  0.59  0.0  0.16  1.0
  Br  Br2  1  0.0  0.0  0.15  1.0

data_HfAg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.57
_cell_length_c   7.63
_cell_angle_alpha   107.45
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAg2Br
_chemical_formula_sum   'Hf1 Ag2 Br1'
_cell_volume   103.09
_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  0.77  0.06  0.06  1.0
  Ag  Ag1  1  0.13  0.13  0.13  1.0
  Ag  Ag2  1  0.43  0.84  0.43  1.0
  Br  Br3  1  0.85  0.85  0.85  1.0

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