data_Sc2MnTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.66
_cell_angle_alpha   101.08
_cell_angle_beta   101.08
_cell_angle_gamma   37.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnTl
_chemical_formula_sum   'Sc2 Mn1 Tl1'
_cell_volume   88.38
_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  0.98  0.0  0.31  1.0
  Sc  Sc2  1  0.61  0.0  0.23  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.29  0.0  0.77  1.0

data_Sc2MnTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.13
_cell_length_c   5.66
_cell_angle_alpha   101.08
_cell_angle_beta   90.0
_cell_angle_gamma   108.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnTl
_chemical_formula_sum   'Sc2 Mn1 Tl1'
_cell_volume   88.38
_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  0.02  0.69  1.0
  Sc  Sc1  1  0.0  0.39  0.77  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.71  0.23  1.0

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