data_ScTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.42
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Re
_chemical_formula_sum   'Sc1 Tl2 Re1'
_cell_volume   81.71
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.5  0.21  0.6  1.0
  Tl  Tl3  1  0.5  0.21  0.54  1.0
  Re  Re0  1  0.0  0.0  0.07  1.0

data_ScTl2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.42
_cell_length_b   3.01
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScTl2Re
_chemical_formula_sum   'Sc1 Tl2 Re1'
_cell_volume   81.71
_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  0.0  1.0
  Tl  Tl1  1  0.21  0.5  0.54  1.0
  Tl  Tl2  1  0.21  0.5  0.6  1.0
  Re  Re3  1  0.0  0.0  0.07  1.0

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