data_[Ca4Mo4I4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  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 [12.5100]
_cell_length_b [6.6355]
_cell_length_c [7.0759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMoIO4]
_chemical_formula_sum '[Ca4 Mo4 I4 O16]'
_cell_volume [571.1036]
_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  0.2064  0.5000  0.8305  1.0
  Mo  Mo1  4  0.1302  0.5000  0.2468  1.0
  I  I2  4  0.0360  0.0000  0.6935  1.0
  O  O3  8  0.1768  0.2856  0.1267  1.0
  O  O4  4  0.0154  0.5000  0.7882  1.0
  O  O5  4  0.1913  0.5000  0.5008  1.0
]