data_[Ca4Tl2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.5412]
_cell_length_b [4.5412]
_cell_length_c [10.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ca2TlSi]
_chemical_formula_sum '[Ca4 Tl2 Si2]'
_cell_volume [213.8514]
_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
  Ca  Ca1  2  0.0000  0.5000  0.7500  1
  Tl  Tl2  2  0.0000  0.5000  0.2500  1
  Si  Si3  2  0.0000  0.0000  0.5000  1
]