data_[Ca8Os12O40]
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 [C2/m]
_cell_length_a [18.4023]
_cell_length_b [5.6661]
_cell_length_c [7.4967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Os3O10]
_chemical_formula_sum '[Ca8 Os12 O40]'
_cell_volume [719.0475]
_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  0.1001  0.5000  0.7119  1
  Ca  Ca1  4  0.1996  0.5000  0.3229  1
  Os  Os2  4  0.0000  0.2791  0.0000  1
  Os  Os3  4  0.0830  0.0000  0.4802  1
  Os  Os4  4  0.1835  0.0000  0.0299  1
  O  O5  8  0.1129  0.2640  0.0322  1
  O  O6  8  0.1446  0.2513  0.4743  1
  O  O7  4  0.0000  0.2219  0.5000  1
  O  O8  4  0.0211  0.5000  0.2169  1
  O  O9  4  0.0243  0.0000  0.1855  1
  O  O10  4  0.1295  0.0000  0.7514  1
  O  O11  4  0.2319  0.0000  0.2936  1
  O  O12  4  0.2500  0.2500  0.0000  1
]