data_[Er12Sc12Tl8]
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 [Cmcm]
_cell_length_a [4.7982]
_cell_length_b [11.4376]
_cell_length_c [15.9395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3Sc3Tl2]
_chemical_formula_sum '[Er12 Sc12 Tl8]'
_cell_volume [874.7515]
_cell_formula_units_Z [4]
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  0.0000  0.0574  0.6039  1
  Er  Er1  4  0.0000  0.3028  0.7500  1
  Sc  Sc2  8  0.0000  0.3704  0.5416  1
  Sc  Sc3  4  0.0000  0.4123  0.2500  1
  Tl  Tl4  8  0.0000  0.2304  0.1188  1
]