data_Ta2MnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.15
_cell_angle_alpha   101.76
_cell_angle_beta   101.76
_cell_angle_gamma   40.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MnFe
_chemical_formula_sum   'Ta2 Mn1 Fe1'
_cell_volume   59.62
_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
  Ta  Ta2  1  0.14  0.0  0.77  1.0
  Ta  Ta3  1  0.71  0.0  0.26  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.43  0.0  0.51  1.0

data_Ta2MnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.26
_cell_length_c   5.15
_cell_angle_alpha   101.76
_cell_angle_beta   90.0
_cell_angle_gamma   110.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MnFe
_chemical_formula_sum   'Ta2 Mn1 Fe1'
_cell_volume   59.62
_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
  Ta  Ta0  1  0.0  0.29  0.74  1.0
  Ta  Ta1  1  0.0  0.86  0.23  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.57  0.49  1.0

Ta Ta Mn Fe
Ta Ta Mn Fe 0 2 o o + 0 3 o o o 1 3 o o o 1 2 + o o 