data_[Ni8Ge4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4207]
_cell_length_b [11.1114]
_cell_length_c [6.3241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ni2GeS3]
_chemical_formula_sum '[Ni8 Ge4 S12]'
_cell_volume [424.6356]
_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  0.1159  0.0837  0.8581  1.0
  Ni  Ni1  4  0.1229  0.2496  0.3634  1.0
  Ge  Ge2  4  0.1347  0.4094  0.8810  1.0
  S  S3  4  0.0220  0.0826  0.4906  1.0
  S  S4  4  0.4835  0.0917  0.9773  1.0
  S  S5  4  0.4868  0.2627  0.4945  1.0
]