data_[Cu4Ni20P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4881]
_cell_length_b [11.9005]
_cell_length_c [11.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CuNi5P3]
_chemical_formula_sum '[Cu4 Ni20 P12]'
_cell_volume [470.9458]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  4  0.0000  0.2566  0.2500  1
  Ni  Ni1  8  0.0000  0.2011  0.5720  1
  Ni  Ni2  8  0.0000  0.4510  0.1415  1
  Ni  Ni3  4  0.0000  0.0000  0.0000  1
  P  P4  8  0.0000  0.3811  0.5492  1
  P  P5  4  0.0000  0.1032  0.7500  1
]