data_[Ca2As2I2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2373]
_cell_length_b [4.1370]
_cell_length_c [7.2698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAsIO2]
_chemical_formula_sum '[Ca2 As2 I2 O4]'
_cell_volume [210.9581]
_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
[
  Ca  Ca0  2  0.0757  0.2500  0.3271  1.0
  As  As1  2  0.4063  0.7500  0.6215  1.0
  I  I2  2  0.2228  0.2500  0.9412  1.0
  O  O3  2  0.1626  0.7500  0.4786  1.0
  O  O4  2  0.4234  0.2500  0.5397  1.0
]