data_CaAlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   148.46
_cell_angle_beta   148.46
_cell_angle_gamma   45.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlZn
_chemical_formula_sum   'Ca1 Al1 Zn1'
_cell_volume   64.36
_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  Ca1  1  0.0  0.0  0.64  1.0
  Al  Al0  1  0.0  0.0  0.13  1.0
  Zn  Zn2  1  0.0  0.0  0.05  1.0

data_CaAlZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   112.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAlZn
_chemical_formula_sum   'Ca2 Al2 Zn2'
_cell_volume   128.71
_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  0.14  0.5  0.64  1.0
  Al  Al1  2  0.13  0.0  0.13  1.0
  Zn  Zn2  2  0.05  0.0  0.05  1.0

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