data_Sr2NbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   140.35
_cell_angle_beta   140.35
_cell_angle_gamma   57.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NbSe
_chemical_formula_sum   'Sr2 Nb1 Se1'
_cell_volume   122.63
_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  0.28  0.0  0.95  1.0
  Sr  Sr3  1  0.0  0.0  0.9  1.0
  Nb  Nb0  1  0.0  0.28  0.95  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sr2NbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.72
_cell_angle_alpha   109.82
_cell_angle_beta   109.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NbSe
_chemical_formula_sum   'Sr2 Nb1 Se1'
_cell_volume   122.63
_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  0.9  0.9  0.9  1.0
  Sr  Sr1  1  0.95  0.67  0.67  1.0
  Nb  Nb2  1  0.67  0.95  0.67  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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