data_Ca2ScTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.98
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   91.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTl
_chemical_formula_sum   'Ca2 Sc1 Tl1'
_cell_volume   120.2
_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  0.61  0.49  0.04  1.0
  Ca  Ca1  1  0.78  0.49  0.76  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.92  0.0  0.4  1.0

data_Ca2ScTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.98
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   91.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTl
_chemical_formula_sum   'Ca2 Sc1 Tl1'
_cell_volume   120.2
_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  0.61  0.49  0.04  1.0
  Ca  Ca1  1  0.78  0.49  0.76  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.92  0.0  0.4  1.0

Ca Ca Sc Tl
Ca2ScTl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one Ca(2), four equivalent Sc(1), and two equivalent Tl(1) atoms. The Ca(1)-Ca(2) bond length is 2.02 Å. There are a spread of Ca(1)-Sc(1) bond distances ranging from 2.81-3.36 Å. There is one shorter (3.59 Å) and one longer (3.68 Å) Ca(1)-Tl(1) bond length. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Sc(1), and two equivalent Tl(1) atoms. There is one shorter (3.03 Å) and one longer (3.12 Å) Ca(2)-Sc(1) bond length. There is one shorter (3.49 Å) and one longer (3.57 Å) Ca(2)-Tl(1) bond length. Sc(1) is bonded in a 7-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), and one Tl(1) atom. The Sc(1)-Tl(1) bond length is 2.73 Å. Tl(1) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Sc(1), and two equivalent Tl(1) atoms. Both Tl(1)-Tl(1) bond lengths are 3.55 Å.