data_TaFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   127.79
_cell_angle_beta   127.79
_cell_angle_gamma   76.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2As
_chemical_formula_sum   'Ta1 Fe2 As1'
_cell_volume   52.25
_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  0.0  0.46  1.0
  Fe  Fe1  1  0.94  0.0  0.73  1.0
  Fe  Fe2  1  0.0  0.94  0.73  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TaFe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   128.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2As
_chemical_formula_sum   'Ta2 Fe4 As2'
_cell_volume   104.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.46  1.0
  Fe  Fe1  4  0.03  0.03  0.79  1.0
  As  As2  2  0.0  0.0  0.0  1.0

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