data_[Sc2Ni1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [3.7997]
_cell_length_b [6.3582]
_cell_length_c [6.4191]
_cell_angle_alpha [62.4914]
_cell_angle_beta [81.0064]
_cell_angle_gamma [84.5644]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc2NiS4]
_chemical_formula_sum '[Sc2 Ni1 S4]'
_cell_volume [135.8104]
_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
[
  Sc  Sc0  2  0.2484  0.2571  0.4602  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  S  S2  2  0.1725  0.8191  0.7716  1
  S  S3  2  0.3073  0.7122  0.2750  1
]