data_[Sc4Tl2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5974]
_cell_length_b [3.5318]
_cell_length_c [4.9297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc2TlHg]
_chemical_formula_sum '[Sc4 Tl2 Hg2]'
_cell_volume [185.3641]
_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  0.2481  0.5000  0.2631  1.0
  Sc  Sc1  2  0.4903  0.5000  0.9727  1.0
  Tl  Tl2  2  0.0124  0.5000  0.4903  1.0
  Hg  Hg3  2  0.2492  0.0000  0.7739  1.0
]