data_[Ca6Tl2O8]
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 [Pmmn]
_cell_length_a [4.8140]
_cell_length_b [8.1909]
_cell_length_c [7.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca3TlO4]
_chemical_formula_sum '[Ca6 Tl2 O8]'
_cell_volume [280.8629]
_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  0.0000  0.2503  0.6652  1.0
  Ca  Ca1  2  0.0000  0.5000  0.1691  1.0
  Tl  Tl2  2  0.0000  0.0000  0.1660  1.0
  O  O3  4  0.0000  0.2644  0.3428  1.0
  O  O4  2  0.0000  0.0000  0.8147  1.0
  O  O5  2  0.0000  0.5000  0.8350  1.0
]