data_TaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   141.41
_cell_angle_beta   141.41
_cell_angle_gamma   55.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs
_chemical_formula_sum   'Ta2 As2'
_cell_volume   67.32
_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  0.85  0.0  0.47  1.0
  Ta  Ta3  1  0.0  0.0  0.94  1.0
  As  As0  1  0.0  0.85  0.47  1.0
  As  As1  1  0.0  0.0  0.0  1.0

data_TaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.59
_cell_angle_alpha   109.3
_cell_angle_beta   109.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs
_chemical_formula_sum   'Ta2 As2'
_cell_volume   67.32
_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  0.06  0.0  0.06  1.0
  Ta  Ta1  1  0.53  0.0  0.38  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.38  0.85  0.38  1.0

Ta Ta As As