data_TaFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.4
_cell_angle_alpha   104.93
_cell_angle_beta   104.93
_cell_angle_gamma   40.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeAs2
_chemical_formula_sum   'Ta1 Fe1 As2'
_cell_volume   61.2
_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  0.35  0.0  0.8  1.0
  Fe  Fe2  1  0.96  0.0  0.35  1.0
  As  As0  1  0.94  0.0  0.28  1.0
  As  As1  1  0.29  0.0  0.92  1.0

data_TaFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.4
_cell_length_c   4.74
_cell_angle_alpha   104.93
_cell_angle_beta   110.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeAs2
_chemical_formula_sum   'Ta1 Fe1 As2'
_cell_volume   61.2
_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  0.8  0.35  1.0
  Fe  Fe1  1  0.0  0.35  0.96  1.0
  As  As2  1  0.0  0.28  0.94  1.0
  As  As3  1  0.0  0.92  0.29  1.0

Ta Fe As As