data_[Ca2Tl4Te4O12]
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
  Te  2.1000  1.4000  1.2933
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3750]
_cell_length_b [6.3180]
_cell_length_c [8.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl2(TeO3)2]
_chemical_formula_sum '[Ca2 Tl4 Te4 O12]'
_cell_volume [509.5602]
_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  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  4  0.2213  0.0000  0.7246  1.0
  Te  Te2  4  0.1063  0.0000  0.2374  1.0
  O  O3  8  0.0088  0.2252  0.3001  1.0
  O  O4  4  0.2385  0.5000  0.5813  1.0
]