data_[Er12Tl2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0296]
_cell_length_b [3.9854]
_cell_length_c [12.7089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er6TlTe3]
_chemical_formula_sum '[Er12 Tl2 Te6]'
_cell_volume [592.1440]
_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
[
  Er  Er0  2  0.0554  0.7500  0.8809  1
  Er  Er1  2  0.1214  0.2500  0.4677  1
  Er  Er2  2  0.2149  0.7500  0.2438  1
  Er  Er3  2  0.2519  0.7500  0.7024  1
  Er  Er4  2  0.4203  0.2500  0.1183  1
  Er  Er5  2  0.4858  0.2500  0.6510  1
  Tl  Tl6  2  0.0390  0.2500  0.6892  1
  Te  Te7  2  0.1645  0.2500  0.0530  1
  Te  Te8  2  0.3305  0.7500  0.4876  1
  Te  Te9  2  0.3857  0.2500  0.8652  1
]