data_[Mg2Zr2Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6061]
_cell_length_b [3.3393]
_cell_length_c [5.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgZrTl2]
_chemical_formula_sum '[Mg2 Zr2 Tl4]'
_cell_volume [192.4924]
_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  2  0.2551  0.5000  0.1781  1.0
  Zr  Zr1  2  0.0003  0.5000  0.5856  1.0
  Tl  Tl2  2  0.2456  0.0000  0.6597  1.0
  Tl  Tl3  2  0.4990  0.5000  0.0766  1.0
]