data_[Ca4Tl16In2]
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 [C2/m]
_cell_length_a [14.9441]
_cell_length_b [6.4158]
_cell_length_c [7.8195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl8In]
_chemical_formula_sum '[Ca4 Tl16 In2]'
_cell_volume [690.0575]
_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  4  0.1612  0.0000  0.7896  1.0
  Tl  Tl1  8  0.0798  0.2576  0.3882  1.0
  Tl  Tl2  4  0.1039  0.5000  0.9729  1.0
  Tl  Tl3  4  0.2409  0.0000  0.2607  1.0
  In  In4  2  0.0000  0.0000  0.0000  1.0
]