data_ScTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   130.0
_cell_angle_beta   130.0
_cell_angle_gamma   73.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Re
_chemical_formula_sum   'Sc1 Tl2 Re1'
_cell_volume   81.14
_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  0.2  0.0  0.09  1.0
  Tl  Tl3  1  0.0  0.2  0.09  1.0
  Re  Re0  1  0.0  0.0  0.18  1.0

data_ScTl2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   126.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTl2Re
_chemical_formula_sum   'Sc2 Tl4 Re2'
_cell_volume   162.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  4  0.01  0.1  0.11  1.0
  Re  Re2  2  0.32  0.5  0.82  1.0

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