data_ScCuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   137.53
_cell_angle_beta   137.53
_cell_angle_gamma   61.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuW2
_chemical_formula_sum   'Sc1 Cu1 W2'
_cell_volume   65.95
_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  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.53  1.0
  W  W2  1  0.91  0.0  0.26  1.0
  W  W3  1  0.0  0.91  0.26  1.0

data_ScCuW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   120.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCuW2
_chemical_formula_sum   'Sc2 Cu2 W4'
_cell_volume   131.91
_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  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.53  1.0
  W  W2  4  0.05  0.95  0.35  1.0

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