data_TaAl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   4.02
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2V
_chemical_formula_sum   'Ta1 Al2 V1'
_cell_volume   61.99
_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  0.01  0.08  1.0
  Al  Al0  1  0.85  0.01  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.85  0.0  0.08  1.0

data_TaAl2V
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.71
_cell_length_b   4.02
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaAl2V
_chemical_formula_sum   'Ta1 Al2 V1'
_cell_volume   61.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.08  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.85  0.0  0.0  1.0
  V  V3  1  0.85  0.0  0.08  1.0

Ta Al Al V
Ta Al Al V 0 2 o o o 1 3 o o o 