data_SrReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   138.35
_cell_angle_beta   113.07
_cell_angle_gamma   82.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrReSe2
_chemical_formula_sum   'Sr1 Re1 Se2'
_cell_volume   95.97
_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  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.12  1.0
  Se  Se1  1  0.94  0.0  0.56  1.0
  Se  Se2  1  0.0  0.01  0.56  1.0

data_SrReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   66.93
_cell_angle_beta   69.18
_cell_angle_gamma   69.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrReSe2
_chemical_formula_sum   'Sr1 Re1 Se2'
_cell_volume   95.97
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.12  -0.0  0.88  1.0
  Se  Se2  1  0.56  0.0  0.45  1.0
  Se  Se3  1  0.62  0.94  0.44  1.0

Sr Re Se Se
Sr Re Se Se 0 1 o o o 2 3 + o o 