data_[Sc2P2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.3916]
_cell_length_b [6.3916]
_cell_length_c [18.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [ScPS3]
_chemical_formula_sum '[Sc2 P2 S6]'
_cell_volume [639.0012]
_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
[
  Sc  Sc0  2  0.3333  0.6667  0.4972  1
  P  P1  1  0.0000  0.0000  0.4549  1
  P  P2  1  0.0000  0.0000  0.5818  1
  S  S3  3  0.0000  0.3034  0.4123  1
  S  S4  3  0.0000  0.6412  0.5773  1
]