data_[Ba4Ni4Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4625]
_cell_length_b [10.0934]
_cell_length_c [6.4574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaNiGe3]
_chemical_formula_sum '[Ba4 Ni4 Ge12]'
_cell_volume [421.2096]
_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
[
  Ba  Ba0  4  0.0000  0.2646  0.2500  1
  Ni  Ni1  4  0.0000  0.1145  0.7500  1
  Ge  Ge2  8  0.2195  0.0000  0.0000  1
  Ge  Ge3  4  0.0000  0.3600  0.7500  1
]