data_BaFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.21
_cell_angle_alpha   108.23
_cell_angle_beta   108.23
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2As
_chemical_formula_sum   'Ba1 Fe2 As1'
_cell_volume   86.74
_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  Ba1  1  0.5  0.0  0.9  1.0
  Fe  Fe2  1  0.17  0.0  0.55  1.0
  Fe  Fe3  1  0.83  0.0  0.25  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.17
_cell_length_c   6.21
_cell_angle_alpha   108.23
_cell_angle_beta   90.0
_cell_angle_gamma   119.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2As
_chemical_formula_sum   'Ba1 Fe2 As1'
_cell_volume   86.74
_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  0.5  0.1  1.0
  Fe  Fe1  1  0.0  0.17  0.75  1.0
  Fe  Fe2  1  0.0  0.83  0.45  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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