data_Sr2TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.61
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   93.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaB
_chemical_formula_sum   'Sr2 Ta1 B1'
_cell_volume   95.87
_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
  Sr  Sr1  1  0.52  0.31  0.42  1.0
  Sr  Sr2  1  0.6  0.31  0.6  1.0
  Ta  Ta3  1  0.83  0.0  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sr2TaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.61
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   93.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaB
_chemical_formula_sum   'Sr2 Ta1 B1'
_cell_volume   95.87
_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
  Sr  Sr0  1  0.52  0.31  0.42  1.0
  Sr  Sr1  1  0.6  0.31  0.6  1.0
  Ta  Ta2  1  0.83  0.0  0.01  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sr Sr Ta B
Sr Sr Ta B 0 1 o o o 2 3 + o o 