data_TlFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   142.9
_cell_angle_beta   112.77
_cell_angle_gamma   79.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeP2
_chemical_formula_sum   'Tl1 Fe1 P2'
_cell_volume   70.86
_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
  Tl  Tl3  1  0.61  0.0  0.84  1.0
  Fe  Fe0  1  0.0  0.0  0.52  1.0
  P  P1  1  0.61  0.0  0.08  1.0
  P  P2  1  0.0  0.0  0.28  1.0

data_TlFeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   67.23
_cell_angle_beta   71.45
_cell_angle_gamma   71.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeP2
_chemical_formula_sum   'Tl1 Fe1 P2'
_cell_volume   70.86
_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
  Tl  Tl0  1  0.0  0.39  0.84  1.0
  Fe  Fe1  1  0.0  -0.0  0.52  1.0
  P  P2  1  0.0  0.0  0.28  1.0
  P  P3  1  0.0  0.39  0.08  1.0

Tl Fe P P