data_BaTa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   151.87
_cell_angle_beta   127.55
_cell_angle_gamma   60.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Fe
_chemical_formula_sum   'Ba1 Ta2 Fe1'
_cell_volume   85.97
_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  0.0  0.3  1.0
  Ta  Ta2  1  0.0  0.71  0.27  1.0
  Ta  Ta3  1  0.49  0.0  0.03  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaTa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.43
_cell_length_c   6.14
_cell_angle_alpha   116.22
_cell_angle_beta   104.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Fe
_chemical_formula_sum   'Ba1 Ta2 Fe1'
_cell_volume   85.97
_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  0.3  0.3  1.0
  Ta  Ta1  1  0.0  0.03  0.54  1.0
  Ta  Ta2  1  0.29  0.56  0.56  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ba Ta Ta Fe