data_[Na4Sc4Ni4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9576]
_cell_length_b [3.6870]
_cell_length_c [10.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaScNiS3]
_chemical_formula_sum '[Na4 Sc4 Ni4 S12]'
_cell_volume [479.4069]
_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
[
  Na  Na0  4  0.2330  0.2500  0.4434  1
  Sc  Sc1  4  0.0202  0.2500  0.1540  1
  Ni  Ni2  4  0.0112  0.7500  0.4082  1
  S  S3  4  0.0836  0.7500  0.6096  1
  S  S4  4  0.1049  0.2500  0.9280  1
  S  S5  4  0.1355  0.7500  0.2501  1
]