data_[Nb1Ni6Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2532]
_cell_length_b [5.0790]
_cell_length_c [4.5249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NbNi6Mo]
_chemical_formula_sum '[Nb1 Ni6 Mo1]'
_cell_volume [97.7471]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.3463  1.0
  Ni  Ni1  2  0.0000  0.2557  0.8390  1.0
  Ni  Ni2  2  0.5000  0.2546  0.1565  1.0
  Ni  Ni3  1  0.0000  0.5000  0.3327  1.0
  Ni  Ni4  1  0.5000  0.0000  0.6792  1.0
  Mo  Mo5  1  0.5000  0.5000  0.6509  1.0
]