data_TaFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   147.34
_cell_angle_beta   146.36
_cell_angle_gamma   47.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeAs2
_chemical_formula_sum   'Ta1 Fe1 As2'
_cell_volume   61.6
_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  0.0  0.71  0.24  1.0
  Fe  Fe2  1  0.0  0.0  0.02  1.0
  As  As0  1  0.0  0.0  0.29  1.0
  As  As1  1  0.66  0.0  0.27  1.0

data_TaFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.42
_cell_length_c   5.91
_cell_angle_alpha   106.82
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeAs2
_chemical_formula_sum   'Ta1 Fe1 As2'
_cell_volume   61.6
_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  0.76  0.47  0.47  1.0
  Fe  Fe1  1  0.98  0.98  0.98  1.0
  As  As2  1  0.39  0.73  0.39  1.0
  As  As3  1  0.71  0.71  0.71  1.0

Ta Fe As As