data_CaZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   150.02
_cell_angle_beta   150.02
_cell_angle_gamma   42.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCl2
_chemical_formula_sum   'Ca1 Zr1 Cl2'
_cell_volume   98.09
_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  0.82  1.0
  Zr  Zr3  1  0.9  0.0  0.41  1.0
  Cl  Cl1  1  0.0  0.9  0.41  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CaZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   7.33
_cell_angle_alpha   104.99
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCl2
_chemical_formula_sum   'Ca1 Zr1 Cl2'
_cell_volume   98.09
_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  0.18  0.0  0.18  1.0
  Zr  Zr1  1  0.59  0.0  0.49  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.49  0.9  0.49  1.0

Ca Zr Cl Cl
Ca Zr Cl Cl 0 3 o o + 1 2 + - o 