data_ScW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   3.13
_cell_angle_alpha   105.17
_cell_angle_beta   105.17
_cell_angle_gamma   126.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScW2Br
_chemical_formula_sum   'Sc1 W2 Br1'
_cell_volume   74.2
_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
  W  W2  1  0.35  0.68  0.0  1.0
  W  W3  1  0.35  0.32  0.0  1.0
  Br  Br0  1  0.71  0.0  0.0  1.0

data_ScW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.41
_cell_length_c   6.01
_cell_angle_alpha   111.5
_cell_angle_beta   105.06
_cell_angle_gamma   90.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScW2Br
_chemical_formula_sum   'Sc1 W2 Br1'
_cell_volume   74.2
_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  0.0  0.0  1.0
  W  W1  1  0.32  0.65  0.96  1.0
  W  W2  1  0.68  0.65  0.33  1.0
  Br  Br3  1  0.0  0.29  0.29  1.0

Sc W W Br