data_[Ba4P14I2]
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 [P2_1/m]
_cell_length_a [6.4604]
_cell_length_b [7.0389]
_cell_length_c [12.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2P7I]
_chemical_formula_sum '[Ba4 P14 I2]'
_cell_volume [554.0947]
_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  2  0.0752  0.2500  0.3611  1.0
  Ba  Ba1  2  0.3028  0.2500  0.9503  1.0
  P  P2  4  0.3668  0.0828  0.6857  1.0
  P  P3  4  0.3678  0.5073  0.2004  1.0
  P  P4  2  0.1652  0.7500  0.2250  1.0
  P  P5  2  0.1652  0.7500  0.4045  1.0
  P  P6  2  0.4991  0.7500  0.4466  1.0
  I  I7  2  0.1566  0.7500  0.9131  1.0
]