data_[Ca4Re4I4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0264]
_cell_length_b [7.3931]
_cell_length_c [9.8246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaReIO4]
_chemical_formula_sum '[Ca4 Re4 I4 O16]'
_cell_volume [714.0413]
_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
[
  Ca  Ca0  4  0.1998  0.0000  0.2080  1.0
  Re  Re1  4  0.1106  0.5000  0.3193  1.0
  I  I2  4  0.1096  0.0000  0.8624  1.0
  O  O3  8  0.1569  0.3073  0.2501  1.0
  O  O4  4  0.0657  0.5000  0.7434  1.0
  O  O5  4  0.1951  0.5000  0.5198  1.0
]