data_[Zr4Ge12Mo2]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [5.0681]
_cell_length_b [8.8394]
_cell_length_c [6.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Zr2Ge6Mo]
_chemical_formula_sum '[Zr4 Ge12 Mo2]'
_cell_volume [311.3566]
_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  4  0.2500  0.2500  0.3363  1
  Ge  Ge1  8  0.2444  0.9203  0.3240  1
  Ge  Ge2  4  0.0000  0.1681  0.0000  1
  Mo  Mo3  2  0.0000  0.5000  0.0000  1
]