data_[Ca4Ti2Os2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Os  2.2000  1.3000  0.6730
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3902]
_cell_length_b [7.6227]
_cell_length_c [5.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2TiOsO6]
_chemical_formula_sum '[Ca4 Ti2 Os2 O12]'
_cell_volume [227.6525]
_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  2  0.0084  0.7500  0.9498  1
  Ca  Ca1  2  0.4815  0.7500  0.4451  1
  Ti  Ti2  2  0.5000  0.0000  0.0000  1
  Os  Os3  2  0.0000  0.0000  0.5000  1
  O  O4  4  0.2042  0.5445  0.2036  1
  O  O5  4  0.2989  0.5462  0.7086  1
  O  O6  2  0.0928  0.2500  0.4791  1
  O  O7  2  0.4148  0.2500  0.9751  1
]