data_[Nd1Cu3P2]
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 [P1]
_cell_length_a [4.7287]
_cell_length_b [4.9795]
_cell_length_c [17.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.0201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdCu3P2]
_chemical_formula_sum '[Nd1 Cu3 P2]'
_cell_volume [367.7084]
_cell_formula_units_Z [1]
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  1  0.7511  0.7605  0.4544  1
  Cu  Cu1  1  0.0774  0.3888  0.4326  1
  Cu  Cu2  1  0.2647  0.2385  0.5694  1
  Cu  Cu3  1  0.4313  0.1325  0.4345  1
  P  P4  1  0.2277  0.7288  0.5553  1
  P  P5  1  0.7881  0.2890  0.5538  1
]