data_[Ca3Ge6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.3482]
_cell_length_b [7.3482]
_cell_length_c [21.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca(GeBr3)2]
_chemical_formula_sum '[Ca3 Ge6 Br18]'
_cell_volume [1013.9439]
_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  0.6638  1.0
  Ge  Ge1  3  0.0000  0.0000  0.3009  1.0
  Ge  Ge2  3  0.0000  0.0000  0.4277  1.0
  Br  Br3  9  0.0157  0.3982  0.9123  1.0
  Br  Br4  9  0.0254  0.6844  0.7351  1.0
]