data_[Nd6Sc2As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.3676]
_cell_length_b [11.8176]
_cell_length_c [4.1913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nd3ScAs4]
_chemical_formula_sum '[Nd6 Sc2 As8]'
_cell_volume [414.4617]
_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  4  0.2500  0.2500  0.0000  1.0
  Nd  Nd1  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  As  As3  4  0.0000  0.2420  0.5000  1.0
  As  As4  4  0.2347  0.0000  0.0000  1.0
]