data_[Ca2Tl12In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [10.5623]
_cell_length_b [10.5623]
_cell_length_c [4.8418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ca(Tl3In)2]
_chemical_formula_sum '[Ca2 Tl12 In4]'
_cell_volume [540.1601]
_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  1.0
  Tl  Tl1  8  0.0017  0.6681  0.0000  1.0
  Tl  Tl2  4  0.1656  0.1656  0.5000  1.0
  In  In3  4  0.1716  0.8284  0.5000  1.0
]