data_SrSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSi2B
_chemical_formula_sum   'Sr1 Si2 B1'
_cell_volume   75.46
_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  0.9  0.0  0.0  1.0
  Si  Si1  1  0.9  0.34  0.67  1.0
  Si  Si2  1  0.9  0.66  0.67  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SrSi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   106.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSi2B
_chemical_formula_sum   'Sr1 Si2 B1'
_cell_volume   75.46
_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  0.9  0.0  1.0
  Si  Si1  1  0.67  0.9  0.34  1.0
  Si  Si2  1  0.67  0.9  0.66  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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