data_[Ni12As9S15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0849]
_cell_length_b [8.0849]
_cell_length_c [9.7279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni4As3S5]
_chemical_formula_sum '[Ni12 As9 S15]'
_cell_volume [550.6730]
_cell_formula_units_Z [3]
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  9  0.1603  0.8252  0.3353  1.0
  Ni  Ni1  3  0.0000  0.0000  0.9939  1.0
  As  As2  9  0.0883  0.4137  0.7934  1.0
  S  S3  9  0.0137  0.7582  0.8720  1.0
  S  S4  3  0.0000  0.0000  0.3942  1.0
  S  S5  3  0.0000  0.0000  0.6097  1.0
]