data_TlTe2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   155.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe2P3
_chemical_formula_sum   'Tl1 Te2 P3'
_cell_volume   161.14
_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  Tl5  1  0.69  0.0  0.04  1.0
  Te  Te3  1  0.69  0.02  0.0  1.0
  Te  Te4  1  0.69  0.98  0.0  1.0
  P  P0  1  0.69  0.4  0.04  1.0
  P  P1  1  0.69  0.6  0.04  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TlTe2P3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   6.09
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   102.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe2P3
_chemical_formula_sum   'Tl1 Te2 P3'
_cell_volume   161.14
_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  0.96  0.31  1.0
  Te  Te1  1  0.02  0.0  0.32  1.0
  Te  Te2  1  0.98  0.0  0.29  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.4  0.96  0.71  1.0
  P  P5  1  0.6  0.96  0.91  1.0

Tl Te Te P P P
Tl Te Te P P P 0 1 o o o 0 2 o - o 1 2 o - o 3 4 o o o 4 5 + + o 