data_[Na6Ca3Ge3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [7.3958]
_cell_length_b [7.3958]
_cell_length_c [19.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2CaGeBr6]
_chemical_formula_sum '[Na6 Ca3 Ge3 Br18]'
_cell_volume [938.3733]
_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
[
  Na  Na0  3  0.0000  0.0000  0.4810  1
  Na  Na1  3  0.0000  0.0000  0.9825  1
  Ca  Ca2  3  0.0000  0.0000  0.1793  1
  Ge  Ge3  3  0.0000  0.0000  0.6775  1
  Br  Br4  9  0.0365  0.3445  0.7521  1
  Br  Br5  9  0.0398  0.6842  0.2539  1
]