data_TlGeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeP2
_chemical_formula_sum   'Tl1 Ge1 P2'
_cell_volume   83.45
_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  0.0  0.0  0.24  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.1  0.0  0.67  1.0
  P  P2  1  0.1  0.0  0.8  1.0

data_TlGeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeP2
_chemical_formula_sum   'Tl1 Ge1 P2'
_cell_volume   83.45
_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  0.0  0.24  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.1  0.0  0.67  1.0
  P  P3  1  0.1  0.0  0.8  1.0

Tl Ge P P
Tl Ge P P 0 1 o o o 1 3 o o - 2 3 o o o 