data_[Ca4Mo8O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2225]
_cell_length_b [10.5473]
_cell_length_c [10.5163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca(MoO2)2]
_chemical_formula_sum '[Ca4 Mo8 O16]'
_cell_volume [357.4284]
_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  0.0000  0.3850  0.2500  1.0
  Mo  Mo1  8  0.0000  0.1327  0.0716  1.0
  O  O2  8  0.0000  0.2352  0.6108  1.0
  O  O3  4  0.0000  0.0380  0.2500  1.0
  O  O4  4  0.0000  0.5000  0.0000  1.0
]