data_TaFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.99
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   95.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2B
_chemical_formula_sum   'Ta1 Fe2 B1'
_cell_volume   47.47
_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  Ta3  1  0.21  0.0  0.09  1.0
  Fe  Fe1  1  0.26  0.99  0.93  1.0
  Fe  Fe2  1  0.16  0.99  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaFe2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.85
_cell_length_b   3.99
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   95.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaFe2B
_chemical_formula_sum   'Ta1 Fe2 B1'
_cell_volume   47.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.21  0.0  0.09  1.0
  Fe  Fe1  1  0.16  0.0  0.24  1.0
  Fe  Fe2  1  0.26  0.0  0.93  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ta Fe Fe B