data_[Nd18As3O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1307]
_cell_length_b [10.1307]
_cell_length_c [9.6947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd6AsO12]
_chemical_formula_sum '[Nd18 As3 O36]'
_cell_volume [861.6761]
_cell_formula_units_Z [3]
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
[
  Nd  Nd0  18  0.0525  0.2604  0.6512  1.0
  As  As1  3  0.0000  0.0000  0.0000  1.0
  O  O2  18  0.0398  0.2280  0.4052  1.0
  O  O3  18  0.0422  0.1775  0.8943  1.0
]