data_BaSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   99.21
_cell_angle_beta   99.21
_cell_angle_gamma   132.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc4
_chemical_formula_sum   'Ba1 Sc4'
_cell_volume   144.35
_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  0.0  1.0
  Sc  Sc1  1  0.16  0.43  0.0  1.0
  Sc  Sc2  1  0.43  0.6  0.0  1.0
  Sc  Sc3  1  0.72  0.45  0.4  1.0
  Sc  Sc4  1  0.45  0.28  0.4  1.0

data_BaSc4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   80.79
_cell_angle_beta   66.41
_cell_angle_gamma   66.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc4
_chemical_formula_sum   'Ba1 Sc4'
_cell_volume   144.35
_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  0.0  1.0
  Sc  Sc1  1  0.28  0.18  0.6  1.0
  Sc  Sc2  1  0.43  0.73  0.0  1.0
  Sc  Sc3  1  0.45  0.27  0.6  1.0
  Sc  Sc4  1  0.6  0.82  -0.0  1.0

Ba Sc Sc Sc Sc
Ba Sc Sc Sc Sc 0 2 - - o 0 1 o o o 0 4 o o o 1 2 o o o 3 4 o o o 