data_[Ca4Mo2Cl2O8]
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
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0512]
_cell_length_b [3.2843]
_cell_length_c [8.6917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2MoClO4]
_chemical_formula_sum '[Ca4 Mo2 Cl2 O8]'
_cell_volume [261.2079]
_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  4  0.1806  0.0000  0.7676  1
  Mo  Mo1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  2  0.0000  0.5000  0.5000  1
  O  O3  4  0.1020  0.5000  0.9345  1
  O  O4  4  0.1567  0.0000  0.2139  1
]