data_[Zr8Ni4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9434]
_cell_length_b [3.9767]
_cell_length_c [9.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2NiGe2]
_chemical_formula_sum '[Zr8 Ni4 Ge8]'
_cell_volume [340.8862]
_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
[
  Zr  Zr0  4  0.0013  0.0000  0.6730  1.0
  Zr  Zr1  4  0.1859  0.0000  0.1050  1.0
  Ni  Ni2  4  0.2156  0.5000  0.3436  1.0
  Ge  Ge3  4  0.0277  0.5000  0.8810  1.0
  Ge  Ge4  4  0.1517  0.5000  0.5633  1.0
]