data_BaFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeSe2
_chemical_formula_sum   'Ba1 Fe1 Se2'
_cell_volume   110.51
_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  0.6  0.0  0.17  1.0
  Fe  Fe1  1  0.0  0.0  0.56  1.0
  Se  Se2  1  0.6  0.0  0.89  1.0
  Se  Se3  1  0.0  0.0  0.71  1.0

data_BaFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeSe2
_chemical_formula_sum   'Ba1 Fe1 Se2'
_cell_volume   110.51
_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  0.6  0.0  0.17  1.0
  Fe  Fe1  1  0.0  0.0  0.56  1.0
  Se  Se2  1  0.0  0.0  0.71  1.0
  Se  Se3  1  0.6  0.0  0.89  1.0

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