data_Cu2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   34.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcIr
_chemical_formula_sum   'Cu2 Tc1 Ir1'
_cell_volume   53.82
_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
  Cu  Cu0  1  1.0  0.0  0.1  1.0
  Cu  Cu1  1  0.42  0.0  0.03  1.0
  Tc  Tc3  1  0.6  0.0  0.29  1.0
  Ir  Ir2  1  0.98  0.0  0.37  1.0

data_Cu2TcIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   99.54
_cell_angle_beta   90.0
_cell_angle_gamma   107.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcIr
_chemical_formula_sum   'Cu2 Tc1 Ir1'
_cell_volume   53.82
_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
  Cu  Cu0  1  0.0  0.0  0.9  1.0
  Tc  Tc1  1  0.0  0.4  0.71  1.0
  Cu  Cu2  1  0.0  0.58  0.97  1.0
  Ir  Ir3  1  0.0  0.02  0.63  1.0

Cu Cu Tc Ir
Cu Cu Tc Ir 0 3 o o o 1 2 o o o 