data_ScTlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   134.28
_cell_angle_beta   122.72
_cell_angle_gamma   76.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlP2
_chemical_formula_sum   'Sc1 Tl1 P2'
_cell_volume   79.54
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.04  1.0
  P  P0  1  0.0  0.46  0.15  1.0
  P  P1  1  1.0  0.0  0.89  1.0

data_ScTlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.93
_cell_length_c   5.14
_cell_angle_alpha   118.64
_cell_angle_beta   112.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlP2
_chemical_formula_sum   'Sc1 Tl1 P2'
_cell_volume   79.54
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.04  0.04  1.0
  P  P2  1  0.0  0.89  0.89  1.0
  P  P3  1  0.54  0.69  0.69  1.0

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