data_TaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs
_chemical_formula_sum   'Ta2 As2'
_cell_volume   81.63
_cell_formula_units_Z   2
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  0.66  0.96  0.11  1.0
  Ta  Ta3  1  0.0  0.92  0.85  1.0
  As  As0  1  0.66  0.96  0.57  1.0
  As  As1  1  0.0  0.92  0.31  1.0

data_TaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs
_chemical_formula_sum   'Ta2 As2'
_cell_volume   81.63
_cell_formula_units_Z   2
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  0.92  0.85  1.0
  Ta  Ta1  1  0.66  0.96  0.11  1.0
  As  As2  1  -0.0  0.92  0.31  1.0
  As  As3  1  0.66  0.96  0.57  1.0

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