data_SrFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   146.52
_cell_angle_beta   119.05
_cell_angle_gamma   71.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2B
_chemical_formula_sum   'Sr1 Fe2 B1'
_cell_volume   65.62
_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  0.2  1.0
  Fe  Fe1  1  0.0  0.62  0.85  1.0
  Fe  Fe2  1  0.49  0.0  0.35  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SrFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.95
_cell_angle_beta   73.26
_cell_angle_gamma   73.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2B
_chemical_formula_sum   'Sr1 Fe2 B1'
_cell_volume   65.62
_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  0.2  1.0
  Fe  Fe1  1  0.0  0.51  0.35  1.0
  Fe  Fe2  1  0.62  -0.0  0.22  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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