data_[La1Er1Th2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2489]
_cell_length_b [3.6383]
_cell_length_c [6.3240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LaErTh2N4]
_chemical_formula_sum '[La1 Er1 Th2 N4]'
_cell_volume [135.5162]
_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
[
  La  La0  1  0.0000  0.5000  0.5000  1
  Er  Er1  1  0.0000  0.0000  0.0000  1
  Th  Th2  1  0.5000  0.0000  0.5000  1
  Th  Th3  1  0.5000  0.5000  0.0000  1
  N  N4  2  0.2517  0.5000  0.2402  1
  N  N5  2  0.2614  0.0000  0.7650  1
]