data_[Er6Tl6Ni6]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.2309]
_cell_length_b [3.6681]
_cell_length_c [7.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ErTlNi]
_chemical_formula_sum '[Er6 Tl6 Ni6]'
_cell_volume [372.0598]
_cell_formula_units_Z [6]
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  4  0.0468  0.0000  0.7845  1
  Er  Er1  2  0.2500  0.0000  0.1523  1
  Tl  Tl2  4  0.1165  0.5000  0.4240  1
  Tl  Tl3  2  0.2500  0.5000  0.8154  1
  Ni  Ni4  4  0.0886  0.5000  0.0577  1
  Ni  Ni5  2  0.2500  0.0000  0.5529  1
]