data_Cu2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcIr
_chemical_formula_sum   'Cu2 Tc1 Ir1'
_cell_volume   55.23
_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  0.38  0.0  0.8  1.0
  Cu  Cu1  1  0.0  0.0  0.74  1.0
  Tc  Tc3  1  0.0  0.0  0.19  1.0
  Ir  Ir2  1  0.38  0.0  0.47  1.0

data_Cu2TcIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcIr
_chemical_formula_sum   'Cu2 Tc1 Ir1'
_cell_volume   55.23
_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
  Tc  Tc0  1  0.0  0.0  0.19  1.0
  Cu  Cu1  1  0.0  0.0  0.74  1.0
  Cu  Cu2  1  0.38  0.0  0.8  1.0
  Ir  Ir3  1  0.38  0.0  0.47  1.0

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