data_[Zr6Tc6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7990]
_cell_length_b [4.6672]
_cell_length_c [7.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTc]
_chemical_formula_sum '[Zr6 Tc6]'
_cell_volume [215.8865]
_cell_formula_units_Z [6]
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  0.0894  0.7500  0.8899  1
  Zr  Zr1  2  0.2487  0.7500  0.2782  1
  Zr  Zr2  2  0.4104  0.2500  0.0857  1
  Tc  Tc3  2  0.0963  0.2500  0.4338  1
  Tc  Tc4  2  0.2564  0.2500  0.7313  1
  Tc  Tc5  2  0.4256  0.7500  0.5928  1
]