data_HgPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   3.9
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   110.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPtSe2
_chemical_formula_sum   'Hg1 Pt1 Se2'
_cell_volume   90.81
_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  0.06  0.0  0.77  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.21  0.95  0.65  1.0
  Se  Se3  1  0.92  0.95  0.9  1.0

data_HgPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.19
_cell_length_c   5.92
_cell_angle_alpha   110.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPtSe2
_chemical_formula_sum   'Hg1 Pt1 Se2'
_cell_volume   90.81
_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  0.94  0.23  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.05  0.08  0.1  1.0
  Se  Se3  1  0.05  0.79  0.35  1.0

Hg Pt Se Se