data_Y2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiIr
_chemical_formula_sum   'Y2 Bi1 Ir1'
_cell_volume   96.76
_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  0.47  0.98  1.0
  Y  Y3  1  0.47  0.0  0.98  1.0
  Bi  Bi0  1  0.47  0.47  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Y2BiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2BiIr
_chemical_formula_sum   'Y4 Bi2 Ir2'
_cell_volume   193.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.23  0.23  0.98  1.0
  Bi  Bi1  2  0.47  0.0  -0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0

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