data_[Er12Tl4]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5977]
_cell_length_b [12.8508]
_cell_length_c [10.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3Tl]
_chemical_formula_sum '[Er12 Tl4]'
_cell_volume [467.2341]
_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  0.1294  0.5332  1.0
  Er  Er1  4  0.0000  0.4600  0.7500  1.0
  Tl  Tl2  4  0.0000  0.2524  0.2500  1.0
]