data_Ca2ZrAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrAl
_chemical_formula_sum   'Ca2 Zr1 Al1'
_cell_volume   108.65
_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  0.6  0.59  0.64  1.0
  Ca  Ca2  1  0.6  0.41  0.64  1.0
  Zr  Zr3  1  0.2  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ca2ZrAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   116.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrAl
_chemical_formula_sum   'Ca2 Zr1 Al1'
_cell_volume   108.65
_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  0.64  0.6  0.41  1.0
  Ca  Ca1  1  0.64  0.6  0.59  1.0
  Zr  Zr2  1  0.0  0.2  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ca Ca Zr Al