data_Ca2ScTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTl
_chemical_formula_sum   'Ca2 Sc1 Tl1'
_cell_volume   121.7
_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
  Ca  Ca0  1  0.73  0.56  0.81  1.0
  Ca  Ca1  1  0.73  0.44  0.81  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.45  0.0  0.0  1.0

data_Ca2ScTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   109.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTl
_chemical_formula_sum   'Ca2 Sc1 Tl1'
_cell_volume   121.7
_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
  Ca  Ca0  1  0.81  0.73  0.44  1.0
  Ca  Ca1  1  0.81  0.73  0.56  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.45  0.0  1.0

Ca Ca Sc Tl