data_[Ni6Ge2S2]
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 [Pmc2_1]
_cell_length_a [3.6770]
_cell_length_b [6.5389]
_cell_length_c [5.7199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ni3GeS]
_chemical_formula_sum '[Ni6 Ge2 S2]'
_cell_volume [137.5274]
_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
[
  Ni  Ni0  2  0.0000  0.2959  0.9012  1.0
  Ni  Ni1  2  0.5000  0.1841  0.1786  1.0
  Ni  Ni2  2  0.5000  0.4180  0.5941  1.0
  Ge  Ge3  2  0.0000  0.3533  0.3271  1.0
  S  S4  2  0.5000  0.1306  0.8035  1.0
]