data_TaSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   145.05
_cell_angle_beta   142.34
_cell_angle_gamma   52.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSiB
_chemical_formula_sum   'Ta1 Si1 B1'
_cell_volume   37.04
_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
  Ta  Ta2  1  0.0  0.0  0.59  1.0
  Si  Si1  1  0.0  0.0  0.08  1.0
  B  B0  1  0.0  0.0  0.34  1.0

data_TaSiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.06
_cell_length_c   4.74
_cell_angle_alpha   108.83
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSiB
_chemical_formula_sum   'Ta1 Si1 B1'
_cell_volume   37.04
_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
  Ta  Ta0  1  0.41  0.41  0.41  1.0
  Si  Si1  1  0.92  0.92  0.92  1.0
  B  B2  1  0.66  0.66  0.66  1.0

Ta Si B
Ta Si B 0 2 o o o 1 2 o o o 