data_[Er2Tl4Ag2I12]
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
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0611]
_cell_length_b [8.5897]
_cell_length_c [13.9604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ErTl2AgI6]
_chemical_formula_sum '[Er2 Tl4 Ag2 I12]'
_cell_volume [796.1766]
_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  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2894  0.5938  0.7553  1.0
  Ag  Ag2  2  0.5000  0.0000  0.0000  1.0
  I  I3  4  0.1398  0.5206  0.2513  1.0
  I  I4  4  0.2339  0.2009  0.0519  1.0
  I  I5  4  0.3583  0.6880  0.0517  1.0
]