data_[Ba2Zr2Sc2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4075]
_cell_length_b [3.4088]
_cell_length_c [9.2827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaZrScN3]
_chemical_formula_sum '[Ba2 Zr2 Sc2 N6]'
_cell_volume [232.0188]
_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
[
  Ba  Ba0  2  0.1605  0.7500  0.2102  1
  Zr  Zr1  2  0.3618  0.2500  0.8886  1
  Sc  Sc2  2  0.1411  0.7500  0.5859  1
  N  N3  2  0.1478  0.2500  0.4585  1
  N  N4  2  0.1792  0.7500  0.8229  1
  N  N5  2  0.4200  0.2500  0.1088  1
]