data_ScTlRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   125.54
_cell_angle_beta   125.54
_cell_angle_gamma   80.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlRe2
_chemical_formula_sum   'Sc1 Tl1 Re2'
_cell_volume   70.45
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.19  0.0  0.83  1.0
  Re  Re0  1  0.0  0.0  0.66  1.0
  Re  Re1  1  0.0  0.19  0.83  1.0

data_ScTlRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.8
_cell_angle_alpha   117.23
_cell_angle_beta   117.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlRe2
_chemical_formula_sum   'Sc1 Tl1 Re2'
_cell_volume   70.45
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.83  0.63  0.63  1.0
  Re  Re2  1  0.63  0.83  0.63  1.0
  Re  Re3  1  0.66  0.66  0.66  1.0

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