data_ScTa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   148.07
_cell_angle_beta   135.87
_cell_angle_gamma   55.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2B
_chemical_formula_sum   'Sc1 Ta2 B1'
_cell_volume   65.67
_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  0.12  0.85  1.0
  Ta  Ta2  1  0.0  0.0  0.98  1.0
  Ta  Ta3  1  0.55  0.0  0.24  1.0
  B  B0  1  0.0  0.0  0.9  1.0

data_ScTa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.24
_cell_length_c   5.64
_cell_angle_alpha   112.07
_cell_angle_beta   105.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2B
_chemical_formula_sum   'Sc1 Ta2 B1'
_cell_volume   65.67
_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  0.88  0.73  0.73  1.0
  Ta  Ta1  1  0.0  0.24  0.69  1.0
  Ta  Ta2  1  0.0  0.98  0.98  1.0
  B  B3  1  0.0  0.9  0.9  1.0

Sc Ta Ta B
Sc Ta Ta B 0 3 o o o 0 2 o o + 0 2 - o o 1 3 o o o 1 2 o o + 2 3 o o - 