data_[Sc12As6P4S2]
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 [16.6114]
_cell_length_b [3.8162]
_cell_length_c [7.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6As3P2S]
_chemical_formula_sum '[Sc12 As6 P4 S2]'
_cell_volume [471.6655]
_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  0.0023  0.0000  0.2504  1.0
  Sc  Sc1  4  0.1664  0.5000  0.0897  1.0
  Sc  Sc2  4  0.1688  0.5000  0.5781  1.0
  As  As3  4  0.1656  0.0000  0.8338  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1662  0.0000  0.3321  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]