data_TaSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.73
_cell_length_c   2.95
_cell_angle_alpha   74.2
_cell_angle_beta   69.97
_cell_angle_gamma   35.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSiB
_chemical_formula_sum   'Ta1 Si1 B1'
_cell_volume   37.22
_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  0.95  0.21  0.97  1.0
  Si  Si1  1  0.95  0.21  0.49  1.0
  B  B0  1  0.95  0.21  0.17  1.0

data_TaSiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.9
_cell_length_b   8.63
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   131.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSiB
_chemical_formula_sum   'Ta2 Si2 B2'
_cell_volume   74.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.45  0.5  0.92  1.0
  Si  Si1  2  0.45  0.5  0.44  1.0
  B  B2  2  0.45  0.5  0.12  1.0

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