data_Sr2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   140.38
_cell_angle_beta   140.38
_cell_angle_gamma   57.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ReSe
_chemical_formula_sum   'Sr2 Re1 Se1'
_cell_volume   114.81
_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  Sr2  1  0.23  0.0  0.89  1.0
  Sr  Sr3  1  0.0  0.0  0.77  1.0
  Re  Re0  1  0.0  0.23  0.89  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sr2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.58
_cell_angle_alpha   109.81
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ReSe
_chemical_formula_sum   'Sr2 Re1 Se1'
_cell_volume   114.81
_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  0.11  0.0  0.34  1.0
  Sr  Sr1  1  0.23  0.0  0.23  1.0
  Re  Re2  1  0.34  0.23  0.34  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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