data_MnTlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlP2
_chemical_formula_sum   'Mn1 Tl1 P2'
_cell_volume   66.79
_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  0.0  0.39  1.0
  Tl  Tl3  1  0.92  0.0  0.64  1.0
  P  P1  1  0.92  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.17  1.0

data_MnTlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlP2
_chemical_formula_sum   'Mn1 Tl1 P2'
_cell_volume   66.79
_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  0.0  0.39  1.0
  Tl  Tl1  1  0.92  0.0  0.64  1.0
  P  P2  1  0.0  0.0  0.17  1.0
  P  P3  1  0.92  0.0  0.0  1.0

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