data_[Sc4P4I4O16]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8609]
_cell_length_b [6.3206]
_cell_length_c [6.1453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScPIO4]
_chemical_formula_sum '[Sc4 P4 I4 O16]'
_cell_volume [413.2037]
_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  0.2048  0.5000  0.8418  1
  P  P1  4  0.1367  0.5000  0.2664  1
  I  I2  4  0.0155  0.0000  0.7393  1
  O  O3  8  0.1857  0.3105  0.1393  1
  O  O4  4  0.0077  0.5000  0.7661  1
  O  O5  4  0.1986  0.5000  0.5124  1
]