data_TaFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   146.46
_cell_angle_beta   146.25
_cell_angle_gamma   48.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeP2
_chemical_formula_sum   'Ta1 Fe1 P2'
_cell_volume   54.75
_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  0.64  0.43  1.0
  Fe  Fe0  1  0.0  0.0  0.11  1.0
  P  P1  1  0.0  0.64  0.57  1.0
  P  P2  1  0.0  0.0  0.32  1.0

data_TaFeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.27
_cell_length_c   5.64
_cell_angle_alpha   106.87
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeP2
_chemical_formula_sum   'Ta1 Fe1 P2'
_cell_volume   54.75
_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  0.36  0.79  0.79  1.0
  Fe  Fe1  1  0.0  0.11  0.11  1.0
  P  P2  1  0.0  0.32  0.32  1.0
  P  P3  1  0.36  0.93  0.93  1.0

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