data_[Mg4Tl12Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4414]
_cell_length_b [8.2392]
_cell_length_c [12.8461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg(TlTe)3]
_chemical_formula_sum '[Mg4 Tl12 Te12]'
_cell_volume [987.8938]
_cell_formula_units_Z [4]
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  0.1741  0.0840  0.5448  1
  Tl  Tl1  4  0.0950  0.6874  0.6100  1
  Tl  Tl2  4  0.2756  0.2349  0.2773  1
  Tl  Tl3  4  0.4221  0.7437  0.9185  1
  Te  Te4  4  0.0773  0.5894  0.8588  1
  Te  Te5  4  0.2543  0.0991  0.0030  1
  Te  Te6  4  0.3991  0.5844  0.1646  1
]