data_Ca2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.32
_cell_angle_alpha   91.14
_cell_angle_beta   91.14
_cell_angle_gamma   33.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlCl
_chemical_formula_sum   'Ca2 Al1 Cl1'
_cell_volume   112.8
_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  0.8  0.0  0.81  1.0
  Ca  Ca2  1  0.77  0.0  0.05  1.0
  Al  Al0  1  0.03  0.0  0.68  1.0
  Cl  Cl3  1  1.0  0.0  0.78  1.0

data_Ca2AlCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.32
_cell_length_c   6.23
_cell_angle_alpha   91.14
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlCl
_chemical_formula_sum   'Ca2 Al1 Cl1'
_cell_volume   112.8
_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  0.05  0.77  1.0
  Ca  Ca1  1  0.0  0.81  0.8  1.0
  Al  Al2  1  0.0  0.68  0.03  1.0
  Cl  Cl3  1  0.0  0.78  1.0  1.0

Ca Ca Al Cl