data_Sc2NiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   144.81
_cell_angle_beta   126.01
_cell_angle_gamma   66.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiW
_chemical_formula_sum   'Sc2 Ni1 W1'
_cell_volume   68.97
_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  Sc1  1  0.0  0.41  0.52  1.0
  Sc  Sc2  1  0.61  0.0  0.93  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.45  1.0

data_Sc2NiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.82
_cell_length_c   5.31
_cell_angle_alpha   116.99
_cell_angle_beta   107.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiW
_chemical_formula_sum   'Sc2 Ni1 W1'
_cell_volume   68.97
_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  Sc0  1  0.0  0.93  0.32  1.0
  Sc  Sc1  1  0.59  0.11  0.11  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.45  0.45  1.0

Sc Sc Ni W
Sc Sc Ni W 0 1 - o - 0 2 o + + 0 2 o o o 0 3 o o o 1 2 + o + 1 3 + o + 