data_ScBeTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.85
_cell_angle_alpha   103.61
_cell_angle_beta   103.61
_cell_angle_gamma   43.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeTl2
_chemical_formula_sum   'Sc1 Be1 Tl2'
_cell_volume   86.77
_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  0.64  0.0  0.83  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.1  0.0  0.23  1.0
  Tl  Tl3  1  0.18  0.0  0.42  1.0

data_ScBeTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.72
_cell_length_c   5.85
_cell_angle_alpha   103.61
_cell_angle_beta   90.0
_cell_angle_gamma   111.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeTl2
_chemical_formula_sum   'Sc1 Be1 Tl2'
_cell_volume   86.77
_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  0.36  0.17  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.82  0.58  1.0
  Tl  Tl3  1  0.0  0.9  0.77  1.0

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