data_TaV2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   145.42
_cell_angle_beta   131.43
_cell_angle_gamma   60.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Fe
_chemical_formula_sum   'Ta1 V2 Fe1'
_cell_volume   55.1
_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  Ta1  1  0.0  0.0  0.37  1.0
  V  V2  1  0.51  0.0  0.12  1.0
  V  V3  1  0.0  0.09  0.25  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_TaV2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.17
_cell_length_c   5.08
_cell_angle_alpha   114.28
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Fe
_chemical_formula_sum   'Ta1 V2 Fe1'
_cell_volume   55.1
_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  0.63  0.63  0.63  1.0
  V  V1  1  0.38  0.88  0.38  1.0
  V  V2  1  0.75  0.84  0.84  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ta V V Fe
Ta V V Fe 0 2 o o o 0 1 - o o 1 3 o o o 1 2 + o o 2 3 o o o 