data_[Sr3Nd1I2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9487]
_cell_length_b [3.9487]
_cell_length_c [15.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sr3Nd(IN)2]
_chemical_formula_sum '[Sr3 Nd1 I2 N2]'
_cell_volume [209.1846]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.5879  1
  Sr  Sr1  1  0.6667  0.3333  0.0860  1
  Sr  Sr2  1  0.6667  0.3333  0.4151  1
  Nd  Nd3  1  0.0000  0.0000  0.9161  1
  I  I4  1  0.0000  0.0000  0.2480  1
  I  I5  1  0.6667  0.3333  0.7578  1
  N  N6  1  0.3333  0.6667  0.5021  1
  N  N7  1  0.3333  0.6667  0.9869  1
]