data_BaY2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.72
_cell_angle_alpha   119.08
_cell_angle_beta   119.08
_cell_angle_gamma   33.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Fe
_chemical_formula_sum   'Ba1 Y2 Fe1'
_cell_volume   132.49
_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  0.14  0.0  0.92  1.0
  Y  Y2  1  0.28  0.0  0.08  1.0
  Y  Y3  1  0.47  0.0  1.0  1.0
  Fe  Fe1  1  0.27  0.0  0.48  1.0

data_BaY2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   6.42
_cell_length_c   6.67
_cell_angle_alpha   61.8
_cell_angle_beta   73.78
_cell_angle_gamma   73.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Fe
_chemical_formula_sum   'Ba1 Y2 Fe1'
_cell_volume   132.49
_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  0.22  0.92  1.0
  Y  Y1  1  0.0  0.2  0.08  1.0
  Y  Y2  1  0.0  0.48  1.0  1.0
  Fe  Fe3  1  0.0  0.8  0.48  1.0

Ba Y Y Fe