data_SrFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   3.16
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeB2
_chemical_formula_sum   'Sr1 Fe1 B2'
_cell_volume   42.49
_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  Sr3  1  0.0  0.0  0.62  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.28  0.58  0.22  1.0
  B  B1  1  0.28  0.58  0.03  1.0

data_SrFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   3.16
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeB2
_chemical_formula_sum   'Sr1 Fe1 B2'
_cell_volume   42.49
_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  0.0  0.0  0.62  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.28  0.58  0.03  1.0
  B  B3  1  0.28  0.58  0.22  1.0

Sr Fe B B
Sr Fe B B 0 1 o o + 1 3 o - o 1 2 o - o 2 3 o o o 