data_[Lu4Ni4Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.0832]
_cell_length_b [21.5327]
_cell_length_c [4.0461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LuNiGe3]
_chemical_formula_sum '[Lu4 Ni4 Ge12]'
_cell_volume [355.7409]
_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
[
  Lu  Lu0  4  0.0000  0.1690  0.5000  1.0
  Ni  Ni1  4  0.0000  0.3884  0.0000  1.0
  Ge  Ge2  4  0.0000  0.0577  0.0000  1.0
  Ge  Ge3  4  0.0000  0.2829  0.0000  1.0
  Ge  Ge4  4  0.0000  0.4426  0.5000  1.0
]