data_TlFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.39
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   105.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeP2
_chemical_formula_sum   'Tl1 Fe1 P2'
_cell_volume   71.1
_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  0.14  0.7  0.6  1.0
  Fe  Fe0  1  0.83  0.0  0.0  1.0
  P  P1  1  0.63  0.7  0.36  1.0
  P  P2  1  0.49  0.0  0.44  1.0

data_TlFeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.64
_cell_length_c   5.98
_cell_angle_alpha   105.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeP2
_chemical_formula_sum   'Tl1 Fe1 P2'
_cell_volume   71.1
_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  0.3  0.86  0.4  1.0
  Fe  Fe1  1  0.0  0.17  1.0  1.0
  P  P2  1  0.0  0.51  0.56  1.0
  P  P3  1  0.3  0.37  0.64  1.0

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