data_SrFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   37.34
_cell_angle_beta   37.34
_cell_angle_gamma   37.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeSi2
_chemical_formula_sum   'Sr1 Fe1 Si2'
_cell_volume   79.3
_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  0.79  1.0
  Fe  Fe0  1  0.0  0.0  0.69  1.0
  Si  Si1  1  0.0  0.0  0.82  1.0
  Si  Si2  1  0.0  0.0  0.04  1.0

data_SrFeSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.9
_cell_length_b   3.98
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrFeSi2
_chemical_formula_sum   'Sr2 Fe2 Si4'
_cell_volume   158.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.21  1.0
  Fe  Fe1  2  0.0  0.0  0.31  1.0
  Si  Si2  2  0.0  0.0  0.18  1.0
  Si  Si3  2  0.0  0.0  0.96  1.0

Sr Fe Si Si
Sr Fe Si Si 0 2 o o o 0 1 o o o 0 3 o o + 2 3 o o + 