data_Co2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   132.54
_cell_angle_beta   132.54
_cell_angle_gamma   69.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2TcIr
_chemical_formula_sum   'Co2 Tc1 Ir1'
_cell_volume   50.5
_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  0.83  0.87  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.83  0.0  0.87  1.0

data_Co2TcIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   4.56
_cell_angle_alpha   113.73
_cell_angle_beta   113.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2TcIr
_chemical_formula_sum   'Co2 Tc1 Ir1'
_cell_volume   50.5
_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
  Co  Co1  1  0.96  0.83  0.96  1.0
  Tc  Tc2  1  0.25  0.0  0.25  1.0
  Ir  Ir3  1  0.13  0.0  0.96  1.0

Co Co Tc Ir