data_CoTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   133.05
_cell_angle_beta   133.05
_cell_angle_gamma   68.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoTc2Ir
_chemical_formula_sum   'Co1 Tc2 Ir1'
_cell_volume   54.11
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.87  0.94  1.0
  Tc  Tc3  1  0.87  0.0  0.94  1.0
  Ir  Ir1  1  0.0  0.0  0.87  1.0

data_CoTc2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   124.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoTc2Ir
_chemical_formula_sum   'Co2 Tc4 Ir2'
_cell_volume   108.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Co  Co0  2  0.0  0.0  0.0  1.0
  Tc  Tc1  4  0.07  0.07  0.07  1.0
  Ir  Ir2  2  0.0  0.0  0.87  1.0

Co Tc Tc Ir
Co Tc Tc Ir 0 2 - o - 0 1 o - - 0 3 o o - 