data_[Ba4Sr4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8883]
_cell_length_b [15.0086]
_cell_length_c [8.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSrI4]
_chemical_formula_sum '[Ba4 Sr4 I16]'
_cell_volume [1097.8790]
_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
[
  Ba  Ba0  4  0.0000  0.0186  0.7500  1.0
  Sr  Sr1  4  0.0000  0.3683  0.2500  1.0
  I  I2  8  0.1250  0.1802  0.5636  1.0
  I  I3  8  0.1865  0.5581  0.2398  1.0
]