data_[Sr2I4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2368]
_cell_length_b [5.6961]
_cell_length_c [10.4186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr(IO3)2]
_chemical_formula_sum '[Sr2 I4 O12]'
_cell_volume [369.7426]
_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  0.2007  0.9075  0.7389  1.0
  I  I1  2  0.2819  0.5092  0.0670  1.0
  I  I2  2  0.3037  0.0178  0.3866  1.0
  O  O3  2  0.0303  0.6428  0.1141  1.0
  O  O4  2  0.1561  0.1929  0.2645  1.0
  O  O5  2  0.1696  0.1160  0.5288  1.0
  O  O6  2  0.3478  0.6916  0.9297  1.0
  O  O7  2  0.4424  0.6766  0.5962  1.0
  O  O8  2  0.4690  0.6363  0.1885  1.0
]