data_ZrSc2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   136.63
_cell_angle_beta   136.63
_cell_angle_gamma   63.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2W
_chemical_formula_sum   'Zr1 Sc2 W1'
_cell_volume   82.52
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.0  0.08  0.39  1.0
  Sc  Sc1  1  0.08  0.0  0.39  1.0
  W  W2  1  0.0  0.0  0.79  1.0

data_ZrSc2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   121.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSc2W
_chemical_formula_sum   'Zr2 Sc4 W2'
_cell_volume   165.03
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  4  0.46  0.46  0.32  1.0
  W  W2  2  0.0  0.0  0.79  1.0

Zr Sc Sc W
Zr Sc Sc W 0 3 o o - 1 2 o o o 