data_[Ca6Tl8O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7011]
_cell_length_b [9.9430]
_cell_length_c [6.8956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tl4O8]
_chemical_formula_sum '[Ca6 Tl8 O16]'
_cell_volume [476.2555]
_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  4  0.2500  0.2500  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.0000  0.5000  1.0
  O  O5  4  0.0000  0.2310  0.0000  1.0
  O  O6  4  0.0000  0.2568  0.5000  1.0
  O  O7  4  0.2291  0.0000  0.9815  1.0
  O  O8  4  0.2353  0.0000  0.4719  1.0
]