data_ScTlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   123.7
_cell_angle_beta   121.84
_cell_angle_gamma   85.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlCu2
_chemical_formula_sum   'Sc1 Tl1 Cu2'
_cell_volume   67.43
_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  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.41  1.0
  Cu  Cu0  1  0.0  0.26  0.7  1.0
  Cu  Cu1  1  0.19  0.0  0.71  1.0

data_ScTlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.51
_cell_length_c   4.64
_cell_angle_alpha   119.08
_cell_angle_beta   118.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlCu2
_chemical_formula_sum   'Sc1 Tl1 Cu2'
_cell_volume   67.43
_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
  Tl  Tl1  1  0.59  0.59  0.59  1.0
  Cu  Cu2  1  0.3  0.55  0.55  1.0
  Cu  Cu3  1  0.48  0.29  0.48  1.0

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