data_BaFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   3.75
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   96.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeSe2
_chemical_formula_sum   'Ba1 Fe1 Se2'
_cell_volume   104.1
_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  0.74  0.0  0.27  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.76  0.87  0.42  1.0
  Se  Se3  1  0.72  0.87  0.11  1.0

data_BaFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.25
_cell_length_c   6.58
_cell_angle_alpha   96.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeSe2
_chemical_formula_sum   'Ba1 Fe1 Se2'
_cell_volume   104.1
_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  0.26  0.73  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.13  0.24  0.58  1.0
  Se  Se3  1  0.13  0.28  0.89  1.0

Ba Fe Se Se
Ba Fe Se Se 0 3 o - o 0 2 o - o 1 3 - - o 