data_[Na4Ca4Ge4Br20]
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 [C2/c]
_cell_length_a [10.2235]
_cell_length_b [11.2603]
_cell_length_c [10.4192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCaGeBr5]
_chemical_formula_sum '[Na4 Ca4 Ge4 Br20]'
_cell_volume [1102.8467]
_cell_formula_units_Z [4]
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  4  0.0000  0.0668  0.7500  1.0
  Ca  Ca1  4  0.2500  0.2500  0.5000  1.0
  Ge  Ge2  4  0.0000  0.4840  0.7500  1.0
  Br  Br3  8  0.0139  0.3232  0.5814  1.0
  Br  Br4  8  0.2053  0.0166  0.5922  1.0
  Br  Br5  4  0.0000  0.1982  0.2500  1.0
]