data_[Nb4Ni1C2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.7524]
_cell_length_b [3.3249]
_cell_length_c [8.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nb4Ni(CS2)2]
_chemical_formula_sum '[Nb4 Ni1 C2 S4]'
_cell_volume [161.8517]
_cell_formula_units_Z [1]
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
[
  Nb  Nb0  2  0.1171  0.0000  0.3626  1.0
  Nb  Nb1  2  0.3703  0.5000  0.6368  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  C  C3  1  0.0000  0.5000  0.5000  1.0
  C  C4  1  0.5000  0.0000  0.5000  1.0
  S  S5  2  0.2269  0.5000  0.1637  1.0
  S  S6  2  0.2771  0.0000  0.8351  1.0
]