data_[Zr2Ti6Nb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2701]
_cell_length_b [4.7816]
_cell_length_c [8.1109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr(TiNb)3]
_chemical_formula_sum '[Zr2 Ti6 Nb6]'
_cell_volume [257.5224]
_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
[
  Zr  Zr0  2  0.1428  0.7500  0.9757  1
  Ti  Ti1  2  0.1367  0.2500  0.4650  1
  Ti  Ti2  2  0.2858  0.7500  0.6889  1
  Ti  Ti3  2  0.4294  0.7500  0.4012  1
  Nb  Nb4  2  0.0177  0.2500  0.7375  1
  Nb  Nb5  2  0.3118  0.2500  0.2169  1
  Nb  Nb6  2  0.4249  0.2500  0.8999  1
]