data_[Mg2Sc2Tl1Ag2Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.8787]
_cell_length_b [4.8787]
_cell_length_c [6.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Mg2Sc2TlAg2Hg]
_chemical_formula_sum '[Mg2 Sc2 Tl1 Ag2 Hg1]'
_cell_volume [163.0464]
_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
[
  Mg  Mg0  2  0.0000  0.5000  0.7568  1
  Sc  Sc1  2  0.0000  0.5000  0.2472  1
  Tl  Tl2  1  0.5000  0.5000  0.5000  1
  Ag  Ag3  1  0.0000  0.0000  0.5000  1
  Ag  Ag4  1  0.5000  0.5000  0.0000  1
  Hg  Hg5  1  0.0000  0.0000  0.0000  1
]