data_BaSrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   33.41
_cell_angle_beta   33.41
_cell_angle_gamma   33.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrSe2
_chemical_formula_sum   'Ba1 Sr1 Se2'
_cell_volume   136.7
_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
  Ba  Ba0  1  0.0  0.0  0.28  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.74  1.0
  Se  Se2  1  0.0  0.0  0.81  1.0

data_BaSrSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.94
_cell_length_b   4.58
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSrSe2
_chemical_formula_sum   'Ba2 Sr2 Se4'
_cell_volume   273.4
_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
  Ba  Ba0  2  0.0  0.0  0.72  1.0
  Sr  Sr1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.19  1.0
  Se  Se3  2  0.0  0.0  0.26  1.0

Ba Sr Se Se