data_Sr2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   8.59
_cell_angle_alpha   105.08
_cell_angle_beta   105.08
_cell_angle_gamma   61.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BiSe
_chemical_formula_sum   'Sr2 Bi1 Se1'
_cell_volume   139.06
_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  0.04  0.0  0.8  1.0
  Sr  Sr3  1  0.91  0.0  0.39  1.0
  Bi  Bi0  1  0.48  0.0  0.1  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sr2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   8.57
_cell_angle_alpha   90.94
_cell_angle_beta   104.58
_cell_angle_gamma   118.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BiSe
_chemical_formula_sum   'Sr2 Bi1 Se1'
_cell_volume   139.06
_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  0.25  0.0  0.2  1.0
  Sr  Sr1  1  0.51  0.0  0.61  1.0
  Bi  Bi2  1  0.38  0.0  0.9  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Sr Bi Se
Sr Sr Bi Se 0 3 o o + 0 1 - o o 1 2 o o o 2 3 o o o 