data_[Li4Ca6Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2997]
_cell_length_b [5.0728]
_cell_length_c [9.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ca3Tl4]
_chemical_formula_sum '[Li4 Ca6 Tl8]'
_cell_volume [485.4326]
_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
[
  Li  Li0  4  0.1362  0.5000  0.3087  1.0
  Ca  Ca1  4  0.1573  0.5000  0.6734  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  4  0.0662  0.0000  0.3881  1.0
  Tl  Tl4  4  0.2209  0.5000  0.0749  1.0
]