data_TaFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   147.64
_cell_angle_beta   147.64
_cell_angle_gamma   46.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeB
_chemical_formula_sum   'Ta1 Fe1 B1'
_cell_volume   33.73
_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  0.09  1.0
  Fe  Fe1  1  0.0  0.0  0.65  1.0
  B  B0  1  0.0  0.0  0.28  1.0

data_TaFeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   113.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFeB
_chemical_formula_sum   'Ta2 Fe2 B2'
_cell_volume   67.47
_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  0.09  0.0  0.09  1.0
  Fe  Fe1  2  0.15  0.5  0.65  1.0
  B  B2  2  0.28  0.0  0.28  1.0

Ta Fe B