data_TaFe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   128.78
_cell_angle_beta   128.78
_cell_angle_gamma   75.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2P
_chemical_formula_sum   'Ta1 Fe2 P1'
_cell_volume   49.09
_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  0.45  1.0
  Fe  Fe0  1  0.0  0.89  0.73  1.0
  Fe  Fe1  1  0.89  0.0  0.73  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TaFe2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   127.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2P
_chemical_formula_sum   'Ta2 Fe4 P2'
_cell_volume   98.18
_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  0.05  0.5  0.55  1.0
  Fe  Fe1  4  0.22  0.06  0.16  1.0
  P  P2  2  0.0  0.0  0.0  1.0

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