data_SrIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   132.8
_cell_angle_beta   132.8
_cell_angle_gamma   68.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn2Si
_chemical_formula_sum   'Sr1 In2 Si1'
_cell_volume   105.97
_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  0.34  0.0  0.41  1.0
  In  In0  1  0.0  0.0  0.82  1.0
  In  In1  1  0.0  0.34  0.41  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_SrIn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.85
_cell_angle_alpha   113.6
_cell_angle_beta   113.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn2Si
_chemical_formula_sum   'Sr1 In2 Si1'
_cell_volume   105.97
_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  0.59  0.0  0.93  1.0
  In  In1  1  0.18  0.0  0.18  1.0
  In  In2  1  0.93  0.34  0.93  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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