data_[Er16Sc2Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7695]
_cell_length_b [15.0094]
_cell_length_c [5.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er8ScTl2]
_chemical_formula_sum '[Er16 Sc2 Tl4]'
_cell_volume [659.1317]
_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  8  0.2081  0.8875  0.1165  1
  Er  Er1  4  0.0000  0.2116  0.5000  1
  Er  Er2  4  0.1093  0.5000  0.2997  1
  Sc  Sc3  2  0.0000  0.0000  0.5000  1
  Tl  Tl4  4  0.0000  0.3058  0.0000  1
]