data_Mo2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   132.58
_cell_angle_beta   132.58
_cell_angle_gamma   69.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2IrW
_chemical_formula_sum   'Mo2 Ir1 W1'
_cell_volume   62.53
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.97  0.0  0.01  1.0
  Ir  Ir0  1  0.0  0.97  0.01  1.0
  W  W3  1  0.0  0.0  0.03  1.0

data_Mo2IrW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   124.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mo2IrW
_chemical_formula_sum   'Mo4 Ir2 W2'
_cell_volume   125.06
_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
  Mo  Mo0  2  0.0  0.0  0.96  1.0
  Mo  Mo1  2  0.01  0.0  0.0  1.0
  Ir  Ir2  2  0.47  0.5  0.96  1.0
  W  W3  2  0.49  0.5  0.97  1.0

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