data_Hg2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   6.32
_cell_angle_alpha   103.24
_cell_angle_beta   103.24
_cell_angle_gamma   43.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PtBr
_chemical_formula_sum   'Hg2 Pt1 Br1'
_cell_volume   109.93
_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  0.93  0.0  0.83  1.0
  Hg  Hg2  1  0.65  0.0  0.06  1.0
  Pt  Pt3  1  0.94  0.0  0.97  1.0
  Br  Br0  1  0.74  0.0  0.46  1.0

data_Hg2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.09
_cell_length_c   6.32
_cell_angle_alpha   103.24
_cell_angle_beta   90.0
_cell_angle_gamma   111.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PtBr
_chemical_formula_sum   'Hg2 Pt1 Br1'
_cell_volume   109.93
_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  0.07  0.17  1.0
  Hg  Hg1  1  0.0  0.35  0.94  1.0
  Pt  Pt2  1  0.0  0.06  0.03  1.0
  Br  Br3  1  0.0  0.26  0.54  1.0

Hg Hg Pt Br
Hg Hg Pt Br 0 2 o o o 0 3 o o o 1 2 o o - 1 3 o o o 