data_MgZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   152.42
_cell_angle_beta   129.06
_cell_angle_gamma   58.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCl2
_chemical_formula_sum   'Mg1 Zr1 Cl2'
_cell_volume   105.89
_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  0.81  1.0
  Cl  Cl0  1  0.59  0.0  0.77  1.0
  Cl  Cl1  1  0.0  0.87  0.04  1.0

data_MgZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.74
_cell_length_c   6.67
_cell_angle_alpha   115.47
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCl2
_chemical_formula_sum   'Mg1 Zr1 Cl2'
_cell_volume   105.89
_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  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.81  0.81  1.0
  Cl  Cl2  1  0.0  0.77  0.18  1.0
  Cl  Cl3  1  0.13  0.17  0.17  1.0

Mg Zr Cl Cl