data_Zr2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   138.38
_cell_angle_beta   138.38
_cell_angle_gamma   60.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcIr
_chemical_formula_sum   'Zr2 Tc1 Ir1'
_cell_volume   72.87
_cell_formula_units_Z   1
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  Zr2  1  0.0  0.96  0.38  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.76  1.0
  Ir  Ir0  1  0.96  0.0  0.38  1.0

data_Zr2TcIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.51
_cell_angle_alpha   110.81
_cell_angle_beta   110.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcIr
_chemical_formula_sum   'Zr2 Tc1 Ir1'
_cell_volume   72.87
_cell_formula_units_Z   1
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  0.42  0.38  0.42  1.0
  Tc  Tc2  1  0.76  0.76  0.76  1.0
  Ir  Ir3  1  0.38  0.42  0.42  1.0

Zr Zr Tc Ir