data_[Ce1Mg1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6231]
_cell_length_b [4.1805]
_cell_length_c [8.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CeMgI4]
_chemical_formula_sum '[Ce1 Mg1 I4]'
_cell_volume [256.7794]
_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
[
  Ce  Ce0  1  0.0000  0.5000  0.5000  1.0
  Mg  Mg1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.2210  0.5000  0.8577  1.0
  I  I3  2  0.2434  0.0000  0.3079  1.0
]