data_[Er3S2N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6461]
_cell_length_b [3.6461]
_cell_length_c [9.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er3S2N]
_chemical_formula_sum '[Er3 S2 N1]'
_cell_volume [108.5890]
_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  2  0.3333  0.6667  0.1349  1
  Er  Er1  1  0.0000  0.0000  0.5000  1
  S  S2  2  0.3333  0.6667  0.6791  1
  N  N3  1  0.0000  0.0000  0.0000  1
]