data_CaTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   3.21
_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   77.28
_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  0.0  1.0
  Ti  Ti1  1  0.45  0.45  0.0  1.0
  Zn  Zn2  1  0.45  0.0  0.61  1.0
  Zn  Zn3  1  0.0  0.45  0.61  1.0

data_CaTiZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiZn2
_chemical_formula_sum   'Ca2 Ti2 Zn4'
_cell_volume   154.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.45  0.0  0.0  1.0
  Zn  Zn2  4  0.23  0.23  0.61  1.0

Ca Ti Zn Zn
Ca Ti Zn Zn 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 1 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 1 1 o o + 2 3 o o o 2 2 o o + 3 3 o o + 
CaTiZn2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 2-coordinate geometry to eight equivalent Zn(1) atoms. There are a spread of Ca(1)-Zn(1) bond distances ranging from 2.55-3.32 Å. Ti(1) is bonded in a 2-coordinate geometry to eight equivalent Zn(1) atoms. There are a spread of Ti(1)-Zn(1) bond distances ranging from 2.55-3.32 Å. Zn(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Ti(1) atoms.