data_MnTlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.44
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   104.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlP2
_chemical_formula_sum   'Mn1 Tl1 P2'
_cell_volume   73.66
_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
  Mn  Mn0  1  0.82  0.0  0.15  1.0
  Tl  Tl3  1  0.05  0.72  0.78  1.0
  P  P1  1  0.5  0.72  0.63  1.0
  P  P2  1  0.57  0.0  0.67  1.0

data_MnTlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.51
_cell_length_c   6.28
_cell_angle_alpha   104.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlP2
_chemical_formula_sum   'Mn1 Tl1 P2'
_cell_volume   73.66
_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
  Mn  Mn0  1  0.0  0.18  0.85  1.0
  Tl  Tl1  1  0.28  0.95  0.22  1.0
  P  P2  1  0.0  0.43  0.33  1.0
  P  P3  1  0.28  0.5  0.37  1.0

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