data_[Ba8P4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9343]
_cell_length_b [9.2476]
_cell_length_c [21.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba4P2I5]
_chemical_formula_sum '[Ba8 P4 I10]'
_cell_volume [975.3210]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.3051  1
  Ba  Ba1  4  0.0000  0.2834  0.0000  1
  P  P2  4  0.0000  0.0000  0.4505  1
  I  I3  8  0.0000  0.2344  0.1683  1
  I  I4  2  0.0000  0.5000  0.5000  1
]