data_Hg2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.02
_cell_angle_alpha   91.48
_cell_angle_beta   91.48
_cell_angle_gamma   50.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PBr
_chemical_formula_sum   'Hg2 P1 Br1'
_cell_volume   114.63
_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
  Hg  Hg1  1  0.98  0.0  0.35  1.0
  Hg  Hg2  1  0.01  0.0  0.85  1.0
  P  P3  1  0.37  0.0  0.99  1.0
  Br  Br0  1  0.06  0.0  0.33  1.0

data_Hg2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.59
_cell_length_c   7.02
_cell_angle_alpha   91.48
_cell_angle_beta   90.0
_cell_angle_gamma   115.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PBr
_chemical_formula_sum   'Hg2 P1 Br1'
_cell_volume   114.63
_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
  Hg  Hg0  1  0.0  0.02  0.65  1.0
  Hg  Hg1  1  0.0  0.99  0.15  1.0
  P  P2  1  0.0  0.63  0.01  1.0
  Br  Br3  1  0.0  0.94  0.67  1.0

Hg Hg P Br