data_[Sc6P2H2S2]
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
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4312]
_cell_length_b [3.5654]
_cell_length_c [7.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3PHS]
_chemical_formula_sum '[Sc6 P2 H2 S2]'
_cell_volume [199.9832]
_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  0.1021  0.2500  0.8687  1.0
  Sc  Sc1  2  0.1942  0.7500  0.5008  1.0
  Sc  Sc2  2  0.4033  0.7500  0.1653  1.0
  P  P3  2  0.1633  0.2500  0.2232  1.0
  H  H4  2  0.0857  0.2500  0.5900  1.0
  S  S5  2  0.3430  0.7500  0.8268  1.0
]