data_[Zr12Tc6Ni3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5791]
_cell_length_b [4.5791]
_cell_length_c [22.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr4Tc2Ni]
_chemical_formula_sum '[Zr12 Tc6 Ni3]'
_cell_volume [408.7105]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1273  1
  Zr  Zr1  6  0.0000  0.0000  0.3778  1
  Tc  Tc2  6  0.0000  0.0000  0.2522  1
  Ni  Ni3  3  0.0000  0.0000  0.0000  1
]