data_BaSc2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   156.76
_cell_angle_beta   143.6
_cell_angle_gamma   43.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2W
_chemical_formula_sum   'Ba1 Sc2 W1'
_cell_volume   116.09
_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
  Ba  Ba0  1  0.0  0.0  0.1  1.0
  Sc  Sc1  1  0.0  0.47  0.09  1.0
  Sc  Sc2  1  0.0  0.0  0.03  1.0
  W  W3  1  0.6  0.0  0.2  1.0

data_BaSc2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.95
_cell_length_c   7.92
_cell_angle_alpha   108.2
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2W
_chemical_formula_sum   'Ba1 Sc2 W1'
_cell_volume   116.09
_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
  Ba  Ba0  1  0.9  0.9  0.9  1.0
  Sc  Sc1  1  0.91  0.38  0.38  1.0
  Sc  Sc2  1  0.97  0.97  0.97  1.0
  W  W3  1  0.39  0.8  0.39  1.0

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