data_CaAl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.81
_cell_angle_alpha   99.97
_cell_angle_beta   99.97
_cell_angle_gamma   40.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Zn
_chemical_formula_sum   'Ca1 Al2 Zn1'
_cell_volume   85.0
_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  Ca2  1  1.0  0.0  0.88  1.0
  Al  Al0  1  0.96  0.0  0.7  1.0
  Al  Al1  1  0.46  0.0  0.07  1.0
  Zn  Zn3  1  0.5  0.0  0.61  1.0

data_CaAl2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.81
_cell_length_c   5.81
_cell_angle_alpha   99.97
_cell_angle_beta   90.0
_cell_angle_gamma   110.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Zn
_chemical_formula_sum   'Ca1 Al2 Zn1'
_cell_volume   85.0
_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  0.12  1.0
  Al  Al1  1  0.0  0.04  0.3  1.0
  Al  Al2  1  0.0  0.54  0.93  1.0
  Zn  Zn3  1  0.0  0.5  0.39  1.0

Ca Al Al Zn
Ca Al Al Zn 0 1 o o o 0 2 + o + 0 2 o o + 0 3 o o o 1 2 + o + 1 3 + o o 1 3 o o o 2 3 o o - 