data_[Sc1Hg1Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2038]
_cell_length_b [4.2038]
_cell_length_c [6.5409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ScHgTe2]
_chemical_formula_sum '[Sc1 Hg1 Te2]'
_cell_volume [115.5886]
_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
[
  Sc  Sc0  1  0.5000  0.5000  0.8343  1
  Hg  Hg1  1  0.0000  0.0000  0.3922  1
  Te  Te2  1  0.0000  0.0000  0.8875  1
  Te  Te3  1  0.5000  0.5000  0.3860  1
]