data_[Sc12As4P2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4729]
_cell_length_b [3.7663]
_cell_length_c [7.5419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6As2PS3]
_chemical_formula_sum '[Sc12 As4 P2 S6]'
_cell_volume [455.3899]
_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  4  0.0008  0.0000  0.7589  1.0
  Sc  Sc1  4  0.1630  0.5000  0.0790  1.0
  Sc  Sc2  4  0.1649  0.5000  0.5851  1.0
  As  As3  4  0.1668  0.0000  0.3336  1.0
  P  P4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1673  0.0000  0.8340  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]