data_[Ba2As2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6198]
_cell_length_b [4.7334]
_cell_length_c [8.2579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaAsN]
_chemical_formula_sum '[Ba2 As2 N2]'
_cell_volume [176.4139]
_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  0.1733  0.5000  0.2754  1.0
  As  As1  2  0.2685  0.0000  0.5746  1.0
  N  N2  2  0.3829  0.5000  0.9545  1.0
]