data_ScMnTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   144.33
_cell_angle_beta   124.11
_cell_angle_gamma   68.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnTl2
_chemical_formula_sum   'Sc1 Mn1 Tl2'
_cell_volume   90.23
_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
  Mn  Mn0  1  0.0  0.0  0.76  1.0
  Tl  Tl2  1  0.0  0.69  0.24  1.0
  Tl  Tl3  1  0.76  0.0  0.52  1.0

data_ScMnTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.39
_cell_length_c   5.75
_cell_angle_alpha   117.94
_cell_angle_beta   107.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnTl2
_chemical_formula_sum   'Sc1 Mn1 Tl2'
_cell_volume   90.23
_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
  Mn  Mn1  1  0.24  0.24  0.24  1.0
  Tl  Tl2  1  0.24  0.48  0.24  1.0
  Tl  Tl3  1  0.76  0.45  0.45  1.0

Sc Mn Tl Tl
Sc Mn Tl Tl 0 1 o o - 1 3 - o o 1 2 o - o 2 3 - + o 