data_[Nd6Cu4P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8276]
_cell_length_b [3.9721]
_cell_length_c [8.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3(CuP2)2]
_chemical_formula_sum '[Nd6 Cu4 P8]'
_cell_volume [368.7113]
_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  0.1379  0.5000  0.7261  1.0
  Nd  Nd1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1807  0.5000  0.3757  1.0
  P  P3  4  0.0892  0.0000  0.4079  1.0
  P  P4  4  0.1798  0.5000  0.0980  1.0
]