data_LaIr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01
_cell_length_b   10.01
_cell_length_c   10.01
_cell_angle_alpha   16.58
_cell_angle_beta   16.58
_cell_angle_gamma   16.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr2W
_chemical_formula_sum   'La1 Ir2 W1'
_cell_volume   71.24
_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
  La  La2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.53  1.0
  Ir  Ir1  1  0.0  0.0  0.08  1.0
  W  W3  1  0.0  0.0  0.81  1.0

data_LaIr2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaIr2W
_chemical_formula_sum   'La2 Ir4 W2'
_cell_volume   142.49
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  -0.0  0.0  0.92  1.0
  Ir  Ir2  2  -0.0  0.0  0.47  1.0
  W  W3  2  -0.0  0.0  0.19  1.0

La Ir Ir W
La Ir Ir W 0 2 o o o 0 3 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 