data_CuSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   142.64
_cell_angle_beta   133.8
_cell_angle_gamma   60.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSnIr
_chemical_formula_sum   'Cu1 Sn1 Ir1'
_cell_volume   47.84
_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  0.03  1.0
  Sn  Sn2  1  0.0  0.0  0.74  1.0
  Ir  Ir1  1  0.0  0.0  0.5  1.0

data_CuSnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.76
_cell_length_c   4.8
_cell_angle_alpha   113.1
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSnIr
_chemical_formula_sum   'Cu1 Sn1 Ir1'
_cell_volume   47.84
_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  0.03  0.03  1.0
  Sn  Sn1  1  0.0  0.74  0.74  1.0
  Ir  Ir2  1  0.0  0.5  0.5  1.0

Cu Sn Ir
Cu Sn Ir 0 1 o o - 1 2 o o o 