data_[Ni4Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0831]
_cell_length_b [3.5567]
_cell_length_c [10.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiGeSe3]
_chemical_formula_sum '[Ni4 Ge4 Se12]'
_cell_volume [539.6924]
_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
[
  Ni  Ni0  4  0.1143  0.5000  0.9509  1.0
  Ge  Ge1  4  0.0847  0.0000  0.2641  1.0
  Se  Se2  4  0.0800  0.0000  0.7996  1.0
  Se  Se3  4  0.1349  0.5000  0.4162  1.0
  Se  Se4  4  0.1751  0.0000  0.0936  1.0
]