data_BaFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeAs2
_chemical_formula_sum   'Ba1 Fe1 As2'
_cell_volume   88.67
_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  Ba2  1  0.05  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.53  0.74  0.09  1.0
  As  As1  1  0.53  0.26  0.09  1.0

data_BaFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   97.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeAs2
_chemical_formula_sum   'Ba1 Fe1 As2'
_cell_volume   88.67
_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  0.05  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.09  0.53  0.26  1.0
  As  As3  1  0.09  0.53  0.74  1.0

Ba Fe As As