data_[Ca2Y2Tl2]
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 [P4mm]
_cell_length_a [3.7939]
_cell_length_b [3.7939]
_cell_length_c [13.0695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaYTl]
_chemical_formula_sum '[Ca2 Y2 Tl2]'
_cell_volume [188.1163]
_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  1  0.5000  0.5000  0.3399  1.0
  Ca  Ca1  1  0.5000  0.5000  0.6476  1.0
  Y  Y2  1  0.0000  0.0000  0.1323  1.0
  Y  Y3  1  0.5000  0.5000  0.9545  1.0
  Tl  Tl4  1  0.0000  0.0000  0.4884  1.0
  Tl  Tl5  1  0.0000  0.0000  0.8082  1.0
]