data_[Ca2Ge4Br16]
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 [C2/m]
_cell_length_a [13.1522]
_cell_length_b [10.8772]
_cell_length_c [6.7012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(GeBr4)2]
_chemical_formula_sum '[Ca2 Ge4 Br16]'
_cell_volume [940.6851]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Ge  Ge1  4  0.2167  0.0000  0.6922  1
  Br  Br2  8  0.1065  0.1736  0.7770  1
  Br  Br3  4  0.0981  0.5000  0.1157  1
  Br  Br4  4  0.1938  0.0000  0.3090  1
]