data_[Ba1Nd2I1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6447]
_cell_length_b [5.3735]
_cell_length_c [7.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaNd2IO8]
_chemical_formula_sum '[Ba1 Nd2 I1 O8]'
_cell_volume [172.7047]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Nd  Nd1  2  0.3688  0.5000  0.2152  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  O  O3  4  0.1704  0.2604  0.8893  1.0
  O  O4  2  0.2435  0.5000  0.4971  1.0
  O  O5  2  0.3395  0.0000  0.2340  1.0
]