data_[Ce12As12O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9806]
_cell_length_b [12.0902]
_cell_length_c [7.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3As3O]
_chemical_formula_sum '[Ce12 As12 O4]'
_cell_volume [686.5014]
_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
[
  Ce  Ce0  8  0.2014  0.3403  0.7287  1.0
  Ce  Ce1  4  0.1069  0.0000  0.8032  1.0
  As  As2  4  0.0000  0.1665  0.5000  1.0
  As  As3  4  0.0000  0.2315  0.0000  1.0
  As  As4  4  0.0876  0.5000  0.3741  1.0
  O  O5  4  0.1808  0.0000  0.1422  1.0
]