data_ScIr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31
_cell_length_b   9.31
_cell_length_c   9.31
_cell_angle_alpha   17.7
_cell_angle_beta   17.7
_cell_angle_gamma   17.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2W
_chemical_formula_sum   'Sc1 Ir2 W1'
_cell_volume   65.1
_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
  Sc  Sc2  1  0.0  0.0  0.67  1.0
  Ir  Ir0  1  0.0  0.0  0.42  1.0
  Ir  Ir1  1  0.0  0.0  0.63  1.0
  W  W3  1  0.0  0.0  0.99  1.0

data_ScIr2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   2.86
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   100.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIr2W
_chemical_formula_sum   'Sc2 Ir4 W2'
_cell_volume   130.19
_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
  Sc  Sc0  2  0.0  0.0  0.33  1.0
  Ir  Ir1  2  0.0  0.0  0.37  1.0
  Ir  Ir2  2  0.0  0.0  0.58  1.0
  W  W3  2  0.0  0.0  0.01  1.0

Sc Ir Ir W