data_InSiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSiIr
_chemical_formula_sum   'In1 Si1 Ir1'
_cell_volume   53.74
_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
  In  In0  1  1.0  0.83  0.05  1.0
  Si  Si2  1  0.0  0.0  0.84  1.0
  Ir  Ir1  1  0.58  0.91  0.29  1.0

data_InSiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSiIr
_chemical_formula_sum   'In1 Si1 Ir1'
_cell_volume   53.74
_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
  In  In0  1  1.0  0.83  0.05  1.0
  Si  Si1  1  0.0  0.0  0.84  1.0
  Ir  Ir2  1  0.58  0.91  0.29  1.0

In Si Ir
In Si Ir 0 1 + + - 0 2 + o o 0 2 o o o 