data_[Th4Hg1Sb2Se1]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5894]
_cell_length_b [4.4123]
_cell_length_c [7.7423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4HgSb2Se]
_chemical_formula_sum '[Th4 Hg1 Sb2 Se1]'
_cell_volume [244.7019]
_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  0.2408  0.0000  0.7362  1
  Th  Th1  2  0.2506  0.5000  0.2599  1
  Hg  Hg2  1  0.5000  0.0000  0.5000  1
  Sb  Sb3  1  0.0000  0.0000  0.0000  1
  Sb  Sb4  1  0.5000  0.5000  0.0000  1
  Se  Se5  1  0.0000  0.5000  0.5000  1
]