data_[Nb4Cu6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.6869]
_cell_length_b [5.4701]
_cell_length_c [7.0394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Nb2(CuP)3]
_chemical_formula_sum '[Nb4 Cu6 P6]'
_cell_volume [758.0736]
_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
[
  Nb  Nb0  4  0.4303  0.2813  0.9988  1
  Cu  Cu1  4  0.4212  0.2066  0.6043  1
  Cu  Cu2  2  0.5000  0.0935  0.3099  1
  P  P3  4  0.3810  0.0863  0.3140  1
  P  P4  2  0.5000  0.4693  0.7325  1
]