data_[Ca3Tl6Ge3Cl18]
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
  Ge  2.0100  1.2500  0.7700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.5322]
_cell_length_b [7.5322]
_cell_length_c [18.4880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaTl2GeCl6]
_chemical_formula_sum '[Ca3 Tl6 Ge3 Cl18]'
_cell_volume [908.3741]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8174  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0454  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5431  1.0
  Ge  Ge3  3  0.0000  0.0000  0.3177  1.0
  Cl  Cl4  9  0.0044  0.4297  0.5737  1.0
  Cl  Cl5  9  0.0124  0.5786  0.0723  1.0
]