data_[Li10Ca2Tl14]
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 [Imm2]
_cell_length_a [6.1343]
_cell_length_b [10.1151]
_cell_length_c [10.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li5CaTl7]
_chemical_formula_sum '[Li10 Ca2 Tl14]'
_cell_volume [622.2610]
_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  8  0.2406  0.2526  0.2524  1.0
  Li  Li1  2  0.0000  0.5000  0.7360  1.0
  Ca  Ca2  2  0.0000  0.0000  0.9950  1.0
  Tl  Tl3  4  0.0000  0.3043  0.5186  1.0
  Tl  Tl4  4  0.0000  0.3374  0.9853  1.0
  Tl  Tl5  2  0.0000  0.0000  0.3341  1.0
  Tl  Tl6  2  0.0000  0.0000  0.6494  1.0
  Tl  Tl7  2  0.0000  0.5000  0.2683  1.0
]