data_Y2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   148.85
_cell_angle_beta   139.21
_cell_angle_gamma   52.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiIr
_chemical_formula_sum   'Y2 Bi1 Ir1'
_cell_volume   102.58
_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
  Y  Y2  1  0.0  0.35  0.43  1.0
  Y  Y3  1  0.0  0.0  0.95  1.0
  Bi  Bi0  1  0.0  0.35  0.6  1.0
  Ir  Ir1  1  0.0  0.0  0.16  1.0

data_Y2BiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.69
_cell_length_c   6.73
_cell_angle_alpha   110.39
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiIr
_chemical_formula_sum   'Y2 Bi1 Ir1'
_cell_volume   102.58
_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
  Y  Y0  1  0.0  0.95  0.95  1.0
  Y  Y1  1  0.65  0.08  0.08  1.0
  Bi  Bi2  1  0.65  0.26  0.26  1.0
  Ir  Ir3  1  0.0  0.16  0.16  1.0

Y Y Bi Ir
Y Y Bi Ir 0 3 o o o 0 2 o o o 1 3 o o + 