data_[Ca2Tl2Te3]
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
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1684]
_cell_length_b [22.2802]
_cell_length_c [6.4436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca2Tl2Te3]
_chemical_formula_sum '[Ca2 Tl2 Te3]'
_cell_volume [712.3752]
_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  2  0.7587  0.4001  0.8047  1
  Tl  Tl1  2  0.4248  0.4084  0.2907  1
  Te  Te2  2  0.2857  0.3366  0.8857  1
  Te  Te3  1  0.8938  0.5000  0.1498  1
]