data_[Zr4Nb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9585]
_cell_length_b [3.4771]
_cell_length_c [7.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Nb]
_chemical_formula_sum '[Zr4 Nb2]'
_cell_volume [128.5692]
_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  4  0.1425  0.0000  0.3144  1.0
  Nb  Nb1  2  0.0000  0.5000  0.0000  1.0
]