data_ScMnTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   143.79
_cell_angle_beta   133.13
_cell_angle_gamma   60.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnTl2
_chemical_formula_sum   'Sc1 Mn1 Tl2'
_cell_volume   89.42
_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  0.57  1.0
  Mn  Mn0  1  0.0  0.36  0.07  1.0
  Tl  Tl2  1  0.0  0.36  0.1  1.0
  Tl  Tl3  1  0.0  0.0  0.64  1.0

data_ScMnTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.72
_cell_length_c   5.94
_cell_angle_alpha   113.43
_cell_angle_beta   108.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnTl2
_chemical_formula_sum   'Sc1 Mn1 Tl2'
_cell_volume   89.42
_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  0.43  0.43  0.43  1.0
  Mn  Mn1  1  0.93  0.29  0.29  1.0
  Tl  Tl2  1  0.36  0.36  0.36  1.0
  Tl  Tl3  1  0.9  0.26  0.26  1.0

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