data_Hg2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   18.3
_cell_angle_beta   18.3
_cell_angle_gamma   18.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PtSe
_chemical_formula_sum   'Hg2 Pt1 Se1'
_cell_volume   83.32
_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  0.0  0.1  1.0
  Hg  Hg1  1  0.0  0.0  0.07  1.0
  Pt  Pt2  1  0.0  0.0  0.59  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hg2PtSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2PtSe
_chemical_formula_sum   'Hg4 Pt2 Se2'
_cell_volume   166.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.9  1.0
  Hg  Hg1  2  0.0  0.0  0.93  1.0
  Pt  Pt2  2  0.0  0.0  0.41  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Hg Hg Pt Se
Hg Hg Pt Se 0 1 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 