data_[Th4Hg1Ge1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3159]
_cell_length_b [4.3068]
_cell_length_c [7.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4HgGeSe2]
_chemical_formula_sum '[Th4 Hg1 Ge1 Se2]'
_cell_volume [225.7642]
_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
[
  Th  Th0  2  0.2473  0.0000  0.7399  1
  Th  Th1  2  0.2558  0.5000  0.2625  1
  Hg  Hg2  1  0.0000  0.0000  0.0000  1
  Ge  Ge3  1  0.0000  0.5000  0.5000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  Se  Se5  1  0.5000  0.5000  0.0000  1
]