data_[Ca1Tl2Os1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Os  2.2000  1.3000  0.6730
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1211]
_cell_length_b [5.1682]
_cell_length_c [6.7799]
_cell_angle_alpha [91.9437]
_cell_angle_beta [92.0385]
_cell_angle_gamma [92.8914]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTl2OsO8]
_chemical_formula_sum '[Ca1 Tl2 Os1 O8]'
_cell_volume [178.9873]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Tl  Tl1  2  0.4813  0.4824  0.2547  1
  Os  Os2  1  0.0000  0.0000  0.0000  1
  O  O3  2  0.1730  0.8296  0.8048  1
  O  O4  2  0.1816  0.8380  0.1961  1
  O  O5  2  0.2727  0.2837  0.0025  1
  O  O6  2  0.2965  0.3157  0.5168  1
]