data_[V2Tc2Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Tc  1.9000  1.3500  0.7417
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8379]
_cell_length_b [8.2185]
_cell_length_c [4.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VTcNi6]
_chemical_formula_sum '[V2 Tc2 Ni12]'
_cell_volume [190.9029]
_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
[
  V  V0  2  0.0000  0.0000  0.0000  1
  Tc  Tc1  2  0.0000  0.0000  0.5000  1
  Ni  Ni2  8  0.1870  0.2573  0.2478  1
  Ni  Ni3  4  0.0506  0.5000  0.7513  1
]