data_[Mg10Sc12Tl2]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.0734]
_cell_length_b [15.2792]
_cell_length_c [7.1318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg5Sc6Tl]
_chemical_formula_sum '[Mg10 Sc12 Tl2]'
_cell_volume [552.8375]
_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
[
  Mg  Mg0  4  0.0000  0.3291  0.0000  1
  Mg  Mg1  4  0.0000  0.3340  0.5000  1
  Mg  Mg2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  8  0.0000  0.1677  0.2531  1
  Sc  Sc4  4  0.0000  0.5000  0.2530  1
  Tl  Tl5  2  0.0000  0.0000  0.0000  1
]