data_[Ca2Sc4Tl6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5897]
_cell_length_b [13.1577]
_cell_length_c [8.3243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSc2(TlTe2)3]
_chemical_formula_sum '[Ca2 Sc4 Tl6 Te12]'
_cell_volume [791.7393]
_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  0.0000  0.0000  1.0
  Sc  Sc1  4  0.0000  0.3311  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1603  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Te  Te4  8  0.2477  0.8236  0.2115  1.0
  Te  Te5  4  0.2140  0.5000  0.2040  1.0
]