data_ZrTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2Ir
_chemical_formula_sum   'Zr1 Tc2 Ir1'
_cell_volume   66.25
_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  Zr3  1  0.0  0.0  0.73  1.0
  Tc  Tc1  1  0.0  0.0  0.13  1.0
  Tc  Tc2  1  0.49  0.49  0.6  1.0
  Ir  Ir0  1  0.49  0.49  0.7  1.0

data_ZrTc2Ir
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   ZrTc2Ir
_chemical_formula_sum   'Zr1 Tc2 Ir1'
_cell_volume   66.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.73  1.0
  Tc  Tc1  1  0.0  0.0  0.13  1.0
  Tc  Tc2  1  0.5  0.5  0.6  1.0
  Ir  Ir3  1  0.5  0.5  0.7  1.0

Zr Tc Tc Ir
Zr Tc Tc Ir 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 o o + 1 1 + o o 1 1 o + o 2 3 o o o 