data_TlAsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsP
_chemical_formula_sum   'Tl1 As1 P1'
_cell_volume   65.51
_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  Tl2  1  0.4  0.39  0.64  1.0
  As  As0  1  1.0  0.77  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_TlAsP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsP
_chemical_formula_sum   'Tl1 As1 P1'
_cell_volume   65.51
_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  0.64  0.4  0.39  1.0
  As  As1  1  0.0  1.0  0.77  1.0
  P  P2  1  0.0  0.0  0.0  1.0

Tl As P
Tl As P 0 2 o o o 0 2 o o + 0 1 - - + 0 1 o o + 1 2 + + o 