data_FeCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.59
_cell_angle_alpha   103.32
_cell_angle_beta   103.32
_cell_angle_gamma   120.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Ir
_chemical_formula_sum   'Fe1 Cu2 Ir1'
_cell_volume   51.61
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.67  0.79  0.15  1.0
  Cu  Cu1  1  0.67  0.21  0.15  1.0
  Ir  Ir3  1  0.54  0.0  0.0  1.0

data_FeCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.51
_cell_length_c   5.1
_cell_angle_alpha   115.4
_cell_angle_beta   103.32
_cell_angle_gamma   92.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Ir
_chemical_formula_sum   'Fe1 Cu2 Ir1'
_cell_volume   51.61
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.36  0.21  0.89  1.0
  Cu  Cu2  1  0.93  0.79  0.46  1.0
  Ir  Ir3  1  0.0  0.0  0.54  1.0

Fe Cu Cu Ir