data_Sc2TlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlP
_chemical_formula_sum   'Sc2 Tl1 P1'
_cell_volume   97.3
_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  Sc1  1  0.55  0.0  0.78  1.0
  Sc  Sc2  1  0.0  0.0  0.53  1.0
  Tl  Tl3  1  0.55  0.0  0.95  1.0
  P  P0  1  0.0  0.0  0.75  1.0

data_Sc2TlP
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2TlP
_chemical_formula_sum   'Sc2 Tl1 P1'
_cell_volume   97.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.53  1.0
  Sc  Sc1  1  0.55  0.0  0.78  1.0
  Tl  Tl2  1  0.55  0.0  0.95  1.0
  P  P3  1  0.0  0.0  0.75  1.0

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