data_[Sc12As4P8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5801]
_cell_length_b [5.3718]
_cell_length_c [11.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3AsP2]
_chemical_formula_sum '[Sc12 As4 P8]'
_cell_volume [464.1188]
_cell_formula_units_Z [4]
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  0.1191  0.2500  0.4138  1
  Sc  Sc1  4  0.1250  0.2500  0.7505  1
  Sc  Sc2  4  0.1313  0.2500  0.0858  1
  As  As3  4  0.1255  0.7500  0.0814  1
  P  P4  4  0.1243  0.7500  0.4163  1
  P  P5  4  0.1248  0.7500  0.7519  1
]