data_Hf2AgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   3.17
_cell_angle_alpha   95.15
_cell_angle_beta   95.15
_cell_angle_gamma   100.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AgBr
_chemical_formula_sum   'Hf2 Ag1 Br1'
_cell_volume   80.98
_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  0.42  0.96  0.57  1.0
  Hf  Hf3  1  0.42  0.04  0.57  1.0
  Ag  Ag0  1  0.29  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Hf2AgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   100.07
_cell_angle_beta   95.15
_cell_angle_gamma   95.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AgBr
_chemical_formula_sum   'Hf2 Ag1 Br1'
_cell_volume   80.98
_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  0.57  0.42  0.04  1.0
  Hf  Hf1  1  0.57  0.42  0.96  1.0
  Ag  Ag2  1  0.0  0.29  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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