data_MgScTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   126.19
_cell_angle_beta   124.95
_cell_angle_gamma   80.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTl2
_chemical_formula_sum   'Mg1 Sc1 Tl2'
_cell_volume   95.87
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.05  1.0
  Tl  Tl2  1  0.41  0.0  0.03  1.0
  Tl  Tl3  1  0.0  0.46  0.02  1.0

data_MgScTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.91
_cell_length_c   5.32
_cell_angle_alpha   117.53
_cell_angle_beta   116.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTl2
_chemical_formula_sum   'Mg1 Sc1 Tl2'
_cell_volume   95.87
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.05  0.05  1.0
  Tl  Tl2  1  0.0  0.03  0.63  1.0
  Tl  Tl3  1  0.54  0.56  0.56  1.0

Mg Sc Tl Tl
Mg Sc Tl Tl 0 1 o o o 0 2 o o o 0 3 o - o 0 3 o o o 1 2 o o o 1 3 o - o 1 3 o o o 2 3 o o o 