data_[In6Se2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.8260]
_cell_length_b [3.3577]
_cell_length_c [13.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [In3SeN2]
_chemical_formula_sum '[In6 Se2 N4]'
_cell_volume [957.8743]
_cell_formula_units_Z [2]
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
[
  In  In0  4  0.3601  0.2299  0.0747  1
  In  In1  2  0.5000  0.2626  0.6844  1
  Se  Se2  2  0.5000  0.2706  0.4550  1
  N  N3  4  0.4324  0.2702  0.5370  1
]