data_[Tl4As4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P6_322]
_cell_length_a [4.9532]
_cell_length_b [4.9532]
_cell_length_c [17.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [TlAsO3]
_chemical_formula_sum '[Tl4 As4 O12]'
_cell_volume [379.0648]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  4  0.3333  0.6667  0.0770  1
  As  As1  2  0.0000  0.0000  0.2500  1
  As  As2  2  0.3333  0.6667  0.2500  1
  O  O3  12  0.0509  0.3356  0.1900  1
]