data_[Mg4Tl4In16]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0899]
_cell_length_b [8.3100]
_cell_length_c [5.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgTlIn4]
_chemical_formula_sum '[Mg4 Tl4 In16]'
_cell_volume [666.1467]
_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  0.0573  0.5000  0.7711  1.0
  Tl  Tl1  4  0.2117  0.0000  0.1202  1.0
  In  In2  8  0.1221  0.1872  0.5630  1.0
  In  In3  4  0.0000  0.1868  0.0000  1.0
  In  In4  4  0.1660  0.5000  0.2989  1.0
]