data_MgZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   129.04
_cell_angle_beta   129.04
_cell_angle_gamma   74.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCl2
_chemical_formula_sum   'Mg1 Zr1 Cl2'
_cell_volume   78.68
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.06  1.0
  Cl  Cl0  1  0.0  0.2  0.03  1.0
  Cl  Cl1  1  0.2  0.0  0.03  1.0

data_MgZrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   127.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZrCl2
_chemical_formula_sum   'Mg2 Zr2 Cl4'
_cell_volume   157.37
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.44  0.5  0.94  1.0
  Cl  Cl2  4  0.07  0.1  0.17  1.0

Mg Zr Cl Cl