data_[Ca18Os3O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Os  2.2000  1.3000  0.6730
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.9436]
_cell_length_b [9.9436]
_cell_length_c [9.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca6OsO12]
_chemical_formula_sum '[Ca18 Os3 O36]'
_cell_volume [814.8581]
_cell_formula_units_Z [3]
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  18  0.0613  0.2615  0.6490  1
  Os  Os1  3  0.0000  0.0000  0.0000  1
  O  O2  18  0.0480  0.1750  0.8895  1
  O  O3  18  0.0550  0.2393  0.3978  1
]