data_Mg2ZrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   5.77
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   93.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrCl
_chemical_formula_sum   'Mg2 Zr1 Cl1'
_cell_volume   91.19
_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  Mg1  1  0.97  0.89  0.81  1.0
  Mg  Mg2  1  0.76  0.89  0.31  1.0
  Zr  Zr3  1  0.83  0.0  0.56  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mg2ZrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.14
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrCl
_chemical_formula_sum   'Mg2 Zr1 Cl1'
_cell_volume   91.19
_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  0.03  0.19  0.11  1.0
  Mg  Mg1  1  0.24  0.69  0.11  1.0
  Zr  Zr2  1  0.17  0.44  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mg Mg Zr Cl
Mg Mg Zr Cl 0 3 + + + 0 2 o + o 1 2 o + o 