data_HgPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPtBr2
_chemical_formula_sum   'Hg1 Pt1 Br2'
_cell_volume   90.32
_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  Hg2  1  0.25  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.63  0.9  0.83  1.0
  Br  Br1  1  0.63  0.1  0.83  1.0

data_HgPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   98.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPtBr2
_chemical_formula_sum   'Hg1 Pt1 Br2'
_cell_volume   90.32
_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  0.25  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.83  0.63  0.9  1.0
  Br  Br3  1  0.83  0.63  0.1  1.0

Hg Pt Br Br