data_[Li2Ca4Tl2]
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 [10.6239]
_cell_length_b [3.6976]
_cell_length_c [6.5985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa2Tl]
_chemical_formula_sum '[Li2 Ca4 Tl2]'
_cell_volume [255.4928]
_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  2  0.0000  0.0000  0.5000  1
  Ca  Ca1  4  0.2428  0.0000  0.2374  1
  Tl  Tl2  2  0.0000  0.5000  0.0000  1
]