data_Sr2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   9.14
_cell_angle_alpha   101.11
_cell_angle_beta   101.11
_cell_angle_gamma   57.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaFe
_chemical_formula_sum   'Sr2 Ta1 Fe1'
_cell_volume   128.57
_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
  Sr  Sr1  1  0.18  0.0  0.89  1.0
  Sr  Sr2  1  0.22  0.0  0.83  1.0
  Ta  Ta3  1  0.54  0.0  0.38  1.0
  Fe  Fe0  1  0.91  0.0  0.27  1.0

data_Sr2TaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.13
_cell_length_c   9.14
_cell_angle_alpha   101.11
_cell_angle_beta   90.0
_cell_angle_gamma   118.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaFe
_chemical_formula_sum   'Sr2 Ta1 Fe1'
_cell_volume   128.57
_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
  Sr  Sr0  1  0.0  0.78  0.17  1.0
  Sr  Sr1  1  0.0  0.82  0.11  1.0
  Ta  Ta2  1  0.0  0.46  0.62  1.0
  Fe  Fe3  1  0.0  0.09  0.73  1.0

Sr Sr Ta Fe