data_[Sc2Hg4Te2]
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 [P2_1/m]
_cell_length_a [4.2054]
_cell_length_b [4.2213]
_cell_length_c [11.3731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScHg2Te]
_chemical_formula_sum '[Sc2 Hg4 Te2]'
_cell_volume [198.5585]
_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
[
  Sc  Sc0  2  0.3318  0.2500  0.6686  1
  Hg  Hg1  2  0.0649  0.7500  0.1200  1
  Hg  Hg2  2  0.4346  0.7500  0.8794  1
  Te  Te3  2  0.1994  0.2500  0.3963  1
]