data_ZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   8.03
_cell_angle_alpha   151.85
_cell_angle_beta   151.85
_cell_angle_gamma   40.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2
_chemical_formula_sum   'Zr2 Tc4'
_cell_volume   115.25
_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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.0  0.95  0.77  1.0
  Tc  Tc0  1  0.95  0.0  0.55  1.0
  Tc  Tc1  1  0.95  0.0  1.0  1.0
  Tc  Tc2  1  0.0  0.0  0.32  1.0
  Tc  Tc3  1  0.0  0.0  0.77  1.0

data_ZrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.03
_cell_angle_alpha   104.08
_cell_angle_beta   104.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2
_chemical_formula_sum   'Zr2 Tc4'
_cell_volume   115.25
_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  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.82  0.77  0.82  1.0
  Tc  Tc2  1  0.32  0.32  0.32  1.0
  Tc  Tc3  1  0.55  0.59  0.59  1.0
  Tc  Tc4  1  0.77  0.77  0.77  1.0
  Tc  Tc5  1  1.0  0.05  0.05  1.0

Zr Zr Tc Tc Tc Tc