data_[Th1In2Hg1Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6468]
_cell_length_b [4.3914]
_cell_length_c [8.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ThIn2HgTe4]
_chemical_formula_sum '[Th1 In2 Hg1 Te4]'
_cell_volume [282.1723]
_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  1  0.0000  0.0000  0.0000  1
  In  In1  1  0.5000  0.0000  0.5000  1
  In  In2  1  0.5000  0.5000  0.0000  1
  Hg  Hg3  1  0.0000  0.5000  0.5000  1
  Te  Te4  2  0.2423  0.5000  0.2223  1
  Te  Te5  2  0.2681  0.0000  0.7920  1
]