data_[Sc2P2S8]
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 [P-1]
_cell_length_a [6.2675]
_cell_length_b [6.5732]
_cell_length_c [7.5247]
_cell_angle_alpha [87.2496]
_cell_angle_beta [88.8785]
_cell_angle_gamma [80.9147]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScPS4]
_chemical_formula_sum '[Sc2 P2 S8]'
_cell_volume [305.7350]
_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  0.2044  0.6954  0.0570  1.0
  P  P1  2  0.3116  0.2626  0.8318  1.0
  S  S2  2  0.0832  0.5193  0.7706  1.0
  S  S3  2  0.1213  0.0357  0.8135  1.0
  S  S4  2  0.4048  0.2910  0.0898  1.0
  S  S5  2  0.4213  0.7690  0.3246  1.0
]