data_[Hg2Pt4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9000]
_cell_length_b [3.5251]
_cell_length_c [5.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgPt2Se]
_chemical_formula_sum '[Hg2 Pt4 Se2]'
_cell_volume [179.0368]
_cell_formula_units_Z [2]
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  2  0.3093  0.5000  0.2610  1
  Pt  Pt1  2  0.2126  0.0000  0.8454  1
  Pt  Pt2  2  0.4144  0.5000  0.7758  1
  Se  Se3  2  0.0637  0.5000  0.6178  1
]