data_[Zr2Ge4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [11.6346]
_cell_length_b [10.6241]
_cell_length_c [7.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(GeBr4)2]
_chemical_formula_sum '[Zr2 Ge4 Br16]'
_cell_volume [908.6386]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1.0
  Ge  Ge1  4  0.1556  0.0000  0.6071  1.0
  Br  Br2  8  0.0742  0.1757  0.8036  1.0
  Br  Br3  4  0.1390  0.5000  0.2312  1.0
  Br  Br4  4  0.2123  0.0000  0.2347  1.0
]