data_[Ca1Tl3As2O6]
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
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1276]
_cell_length_b [6.1276]
_cell_length_c [7.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaTl3(AsO3)2]
_chemical_formula_sum '[Ca1 Tl3 As2 O6]'
_cell_volume [227.8184]
_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  1.0
  Tl  Tl1  2  0.3333  0.6667  0.3296  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  As  As3  2  0.3333  0.6667  0.8013  1.0
  O  O4  6  0.1831  0.3662  0.6918  1.0
]