data_ZrTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc3
_chemical_formula_sum   'Zr4 Tc12'
_cell_volume   260.58
_cell_formula_units_Z   4
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  Zr12  1  0.0  0.0  0.0  1.0
  Zr  Zr13  1  0.0  0.0  0.58  1.0
  Zr  Zr14  1  0.0  0.31  0.29  1.0
  Zr  Zr15  1  0.87  0.65  0.87  1.0
  Tc  Tc0  1  0.57  0.48  0.0  1.0
  Tc  Tc1  1  0.57  0.48  0.58  1.0
  Tc  Tc2  1  0.0  0.71  0.87  1.0
  Tc  Tc3  1  0.61  0.11  0.87  1.0
  Tc  Tc4  1  0.48  0.85  0.29  1.0
  Tc  Tc5  1  0.87  0.0  0.0  1.0
  Tc  Tc6  1  0.87  0.0  0.58  1.0
  Tc  Tc7  1  0.43  0.48  0.0  1.0
  Tc  Tc8  1  0.43  0.48  0.58  1.0
  Tc  Tc9  1  0.39  0.11  0.87  1.0
  Tc  Tc10  1  0.25  0.85  0.29  1.0
  Tc  Tc11  1  0.87  0.26  0.29  1.0

data_ZrTc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc3
_chemical_formula_sum   'Zr4 Tc12'
_cell_volume   260.58
_cell_formula_units_Z   4
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  0.31  0.29  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.58  1.0
  Zr  Zr3  1  0.87  0.65  0.87  1.0
  Tc  Tc4  1  -0.0  0.71  0.87  1.0
  Tc  Tc5  1  0.25  0.85  0.29  1.0
  Tc  Tc6  1  0.39  0.11  0.87  1.0
  Tc  Tc7  1  0.43  0.48  0.0  1.0
  Tc  Tc8  1  0.43  0.48  0.58  1.0
  Tc  Tc9  1  0.48  0.85  0.29  1.0
  Tc  Tc10  1  0.57  0.48  0.0  1.0
  Tc  Tc11  1  0.57  0.48  0.58  1.0
  Tc  Tc12  1  0.61  0.11  0.87  1.0
  Tc  Tc13  1  0.87  0.0  0.0  1.0
  Tc  Tc14  1  0.87  0.0  0.58  1.0
  Tc  Tc15  1  0.87  0.26  0.29  1.0

Zr Zr Zr Zr Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc