data_TaCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Ir
_chemical_formula_sum   'Ta1 Cu2 Ir1'
_cell_volume   57.25
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.3  0.94  0.42  1.0
  Cu  Cu1  1  0.3  0.06  0.42  1.0
  Ir  Ir2  1  0.59  0.0  0.0  1.0

data_TaCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   112.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Ir
_chemical_formula_sum   'Ta1 Cu2 Ir1'
_cell_volume   57.25
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.42  0.3  0.06  1.0
  Cu  Cu2  1  0.42  0.3  0.94  1.0
  Ir  Ir3  1  0.0  0.59  0.0  1.0

Ta Cu Cu Ir