data_[Ca6Os18O72]
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 [R3c]
_cell_length_a [9.9491]
_cell_length_b [9.9491]
_cell_length_c [24.6363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca(OsO4)3]
_chemical_formula_sum '[Ca6 Os18 O72]'
_cell_volume [2111.8861]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4513  1
  Os  Os1  18  0.0236  0.2959  0.3326  1
  O  O2  18  0.0132  0.1932  0.3925  1
  O  O3  18  0.1366  0.4576  0.6661  1
  O  O4  18  0.1568  0.6716  0.4440  1
  O  O5  18  0.2047  0.7450  0.8268  1
]