data_[Nd2Ni4As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.6050]
_cell_length_b [9.6658]
_cell_length_c [18.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [NdNi2As3]
_chemical_formula_sum '[Nd2 Ni4 As6]'
_cell_volume [818.4091]
_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
[
  Nd  Nd0  2  0.0000  0.5000  0.4815  1
  Ni  Ni1  4  0.0000  0.1992  0.5421  1
  As  As2  4  0.0000  0.1968  0.4167  1
  As  As3  2  0.0000  0.0000  0.6009  1
]