data_[Sr2Zr2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.3064]
_cell_length_b [4.7804]
_cell_length_c [19.5046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrZrI4]
_chemical_formula_sum '[Sr2 Zr2 I8]'
_cell_volume [1333.9346]
_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
[
  Sr  Sr0  2  0.1444  0.7500  0.4885  1
  Zr  Zr1  2  0.4362  0.2500  0.4792  1
  I  I2  2  0.0604  0.2500  0.5900  1
  I  I3  2  0.2428  0.2500  0.4009  1
  I  I4  2  0.3538  0.7500  0.5614  1
  I  I5  2  0.4669  0.7500  0.3845  1
]