data_SrIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   27.72
_cell_angle_beta   27.72
_cell_angle_gamma   27.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn2Se
_chemical_formula_sum   'Sr1 In2 Se1'
_cell_volume   128.42
_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  0.96  1.0
  In  In0  1  0.0  0.0  0.25  1.0
  In  In1  1  0.0  0.0  0.06  1.0
  Se  Se2  1  0.0  0.0  0.61  1.0

data_SrIn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.27
_cell_length_b   4.2
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   106.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrIn2Se
_chemical_formula_sum   'Sr2 In4 Se2'
_cell_volume   256.84
_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  0.04  1.0
  In  In1  2  0.0  0.0  0.75  1.0
  In  In2  2  0.0  0.0  0.94  1.0
  Se  Se3  2  0.0  0.0  0.39  1.0

Sr In In Se