data_Ba2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2IrW
_chemical_formula_sum   'Ba2 Ir1 W1'
_cell_volume   105.0
_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
  Ba  Ba0  1  0.62  0.62  0.77  1.0
  Ba  Ba1  1  0.62  0.62  0.25  1.0
  Ir  Ir2  1  0.0  0.0  0.01  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Ba2IrW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2IrW
_chemical_formula_sum   'Ba4 Ir2 W2'
_cell_volume   210.0
_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
  Ba  Ba0  2  0.12  0.5  0.25  1.0
  Ba  Ba1  2  0.12  0.5  0.77  1.0
  Ir  Ir2  2  0.0  0.0  0.01  1.0
  W  W3  2  0.0  0.0  0.0  1.0

Ba Ba Ir W
Ba Ba Ir W 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 0 + o o 0 0 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 o o o 