data_BaFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   37.45
_cell_angle_beta   37.45
_cell_angle_gamma   37.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeAs2
_chemical_formula_sum   'Ba1 Fe1 As2'
_cell_volume   87.74
_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  Ba2  1  0.0  0.0  0.94  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.21  1.0
  As  As1  1  0.0  0.0  0.68  1.0

data_BaFeAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   4.12
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   111.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFeAs2
_chemical_formula_sum   'Ba2 Fe2 As4'
_cell_volume   175.47
_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  0.06  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.32  1.0
  As  As3  2  0.0  0.0  0.79  1.0

Ba Fe As As