data_[Ca2Tl12In2]
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 [9.2209]
_cell_length_b [6.6974]
_cell_length_c [8.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl6In]
_chemical_formula_sum '[Ca2 Tl12 In2]'
_cell_volume [527.5444]
_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
  Tl  Tl1  8  0.2116  0.2642  0.3063  1
  Tl  Tl2  4  0.1315  0.5000  0.9241  1
  In  In3  2  0.0000  0.5000  0.5000  1
]