data_CaTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.08
_cell_angle_alpha   109.75
_cell_angle_beta   109.75
_cell_angle_gamma   31.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiZn2
_chemical_formula_sum   'Ca1 Ti1 Zn2'
_cell_volume   78.67
_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  0.62  0.0  0.58  1.0
  Ti  Ti1  1  0.45  0.0  0.92  1.0
  Zn  Zn2  1  0.53  0.0  0.13  1.0
  Zn  Zn3  1  0.67  0.0  0.51  1.0

data_CaTiZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.08
_cell_length_c   5.6
_cell_angle_alpha   109.75
_cell_angle_beta   105.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiZn2
_chemical_formula_sum   'Ca1 Ti1 Zn2'
_cell_volume   78.67
_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  0.58  0.62  1.0
  Ti  Ti1  1  0.0  0.92  0.45  1.0
  Zn  Zn2  1  0.0  0.13  0.53  1.0
  Zn  Zn3  1  0.0  0.51  0.67  1.0

Ca Ti Zn Zn