data_[Er1Th1Zn1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0340]
_cell_length_b [5.0340]
_cell_length_c [3.6579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ErThZn]
_chemical_formula_sum '[Er1 Th1 Zn1]'
_cell_volume [80.2752]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.1278  1
  Th  Th1  1  0.3333  0.6667  0.6516  1
  Zn  Zn2  1  0.0000  0.0000  0.2206  1
]