data_[Ca3In6Ge3Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.5098]
_cell_length_b [7.5098]
_cell_length_c [18.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaIn2GeCl6]
_chemical_formula_sum '[Ca3 In6 Ge3 Cl18]'
_cell_volume [904.4986]
_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  0.1821  1
  In  In1  3  0.0000  0.0000  0.4648  1
  In  In2  3  0.0000  0.0000  0.9581  1
  Ge  Ge3  3  0.0000  0.0000  0.6830  1
  Cl  Cl4  9  0.0939  0.3395  0.7580  1
  Cl  Cl5  9  0.1023  0.7535  0.2589  1
]