data_[Nb6Tc6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [11.8836]
_cell_length_b [3.2050]
_cell_length_c [6.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NbTcP]
_chemical_formula_sum '[Nb6 Tc6 P6]'
_cell_volume [266.3132]
_cell_formula_units_Z [6]
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  0.0318  0.0000  0.7766  1
  Nb  Nb1  2  0.2500  0.0000  0.2122  1
  Tc  Tc2  4  0.1210  0.5000  0.4671  1
  Tc  Tc3  2  0.2500  0.5000  0.8459  1
  P  P4  4  0.1016  0.5000  0.0744  1
  P  P5  2  0.2500  0.0000  0.5943  1
]