data_[Ca2Y14Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4348]
_cell_length_b [5.7112]
_cell_length_c [10.8049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaY7Tl4]
_chemical_formula_sum '[Ca2 Y14 Tl8]'
_cell_volume [736.4811]
_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  2  0.0000  0.0000  0.0000  1
  Y  Y1  4  0.0578  0.0000  0.3854  1
  Y  Y2  4  0.2020  0.5000  0.6329  1
  Y  Y3  4  0.2157  0.0000  0.8761  1
  Y  Y4  2  0.0000  0.5000  0.0000  1
  Tl  Tl5  4  0.0697  0.5000  0.7723  1
  Tl  Tl6  4  0.1878  0.5000  0.3301  1
]