data_CaTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.85
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiZn2
_chemical_formula_sum   'Ca1 Ti1 Zn2'
_cell_volume   77.58
_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  0.0  0.0  0.94  1.0
  Ti  Ti1  1  0.0  0.42  0.72  1.0
  Zn  Zn2  1  0.59  0.0  0.42  1.0
  Zn  Zn3  1  0.59  0.42  0.45  1.0

data_CaTiZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.85
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiZn2
_chemical_formula_sum   'Ca1 Ti1 Zn2'
_cell_volume   77.58
_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  0.0  0.0  0.94  1.0
  Ti  Ti1  1  -0.0  0.42  0.72  1.0
  Zn  Zn2  1  0.59  0.0  0.42  1.0
  Zn  Zn3  1  0.59  0.42  0.45  1.0

Ca Ti Zn Zn
CaTiZn2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent Zn(1) atoms. There is one shorter (2.32 Å) and one longer (3.01 Å) Ca(1)-Ti(1) bond length. There are a spread of Ca(1)-Zn(1) bond distances ranging from 2.75-3.21 Å. Ti(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Zn(2) atoms. There is one shorter (1.86 Å) and one longer (2.32 Å) Ti(1)-Zn(2) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Zn(2) atoms. There is one shorter (2.05 Å) and one longer (2.80 Å) Zn(1)-Zn(2) bond length. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and two equivalent Zn(1) atoms.