data_TaVFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   3.08
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVFe2
_chemical_formula_sum   'Ta1 V1 Fe2'
_cell_volume   52.05
_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  0.0  0.0  0.93  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.44  0.54  0.34  1.0
  Fe  Fe1  1  0.44  0.54  0.52  1.0

data_TaVFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.08
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVFe2
_chemical_formula_sum   'Ta1 V1 Fe2'
_cell_volume   52.05
_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  0.0  0.93  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.44  0.54  0.34  1.0
  Fe  Fe3  1  0.44  0.54  0.52  1.0

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