data_[Ca2Tm4Tl6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  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 [7.7439]
_cell_length_b [13.4058]
_cell_length_c [8.3957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTm2(TlTe2)3]
_chemical_formula_sum '[Ca2 Tm4 Tl6 Te12]'
_cell_volume [829.8020]
_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
  Tm  Tm1  4  0.0000  0.3324  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1640  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Te  Te4  8  0.2450  0.1724  0.2166  1.0
  Te  Te5  4  0.2258  0.5000  0.2128  1.0
]