data_[Ca4Mg10Tl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4509]
_cell_length_b [10.0701]
_cell_length_c [6.7006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mg5Tl12]
_chemical_formula_sum '[Ca4 Mg10 Tl24]'
_cell_volume [1098.1281]
_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
[
  Ca  Ca0  4  0.0000  0.2030  0.0000  1.0
  Mg  Mg1  4  0.1646  0.5000  0.9358  1.0
  Mg  Mg2  4  0.2275  0.5000  0.4680  1.0
  Mg  Mg3  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl4  8  0.1011  0.2799  0.6026  1.0
  Tl  Tl5  8  0.2000  0.2210  0.2143  1.0
  Tl  Tl6  4  0.0357  0.5000  0.2497  1.0
  Tl  Tl7  4  0.1496  0.0000  0.8489  1.0
]