data_[Nd12Sb6P4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9914]
_cell_length_b [4.3416]
_cell_length_c [8.7765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Sb3P2Se]
_chemical_formula_sum '[Nd12 Sb6 P4 Se2]'
_cell_volume [702.8085]
_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  0.0071  0.0000  0.2487  1.0
  Nd  Nd1  4  0.1668  0.5000  0.1004  1.0
  Nd  Nd2  4  0.1721  0.5000  0.5705  1.0
  Sb  Sb3  4  0.1642  0.0000  0.8334  1.0
  Sb  Sb4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1671  0.0000  0.3332  1.0
  Se  Se6  2  0.0000  0.5000  0.0000  1.0
]