data_[Mg2Zr2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6149]
_cell_length_b [5.6293]
_cell_length_c [10.8612]
_cell_angle_alpha [98.2528]
_cell_angle_beta [93.6981]
_cell_angle_gamma [108.6619]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgZrI]
_chemical_formula_sum '[Mg2 Zr2 I2]'
_cell_volume [205.7894]
_cell_formula_units_Z [2]
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  0.0960  0.4541  0.8088  1
  Mg  Mg1  1  0.4012  0.0353  0.8777  1
  Zr  Zr2  1  0.4209  0.1866  0.5957  1
  Zr  Zr3  1  0.7158  0.7548  0.6508  1
  I  I4  1  0.0681  0.3008  0.0620  1
  I  I5  1  0.7467  0.9132  0.4004  1
]