data_TaNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   2.97
_cell_angle_alpha   98.49
_cell_angle_beta   98.49
_cell_angle_gamma   115.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2As
_chemical_formula_sum   'Ta1 Nb2 As1'
_cell_volume   70.08
_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  Ta3  1  0.79  0.0  0.0  1.0
  Nb  Nb1  1  0.98  0.2  0.43  1.0
  Nb  Nb2  1  0.98  0.8  0.43  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TaNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   115.19
_cell_angle_beta   98.49
_cell_angle_gamma   98.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2As
_chemical_formula_sum   'Ta1 Nb2 As1'
_cell_volume   70.08
_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  0.79  0.0  1.0
  Nb  Nb1  1  0.43  0.98  0.8  1.0
  Nb  Nb2  1  0.43  0.98  0.2  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ta Nb Nb As
Ta Nb Nb As 0 3 + o o 0 1 o o o 0 2 o - o 1 3 + o o 1 2 o - o 2 3 + + o 2 3 + + + 