data_[Ce2Br2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3003]
_cell_length_b [4.3003]
_cell_length_c [21.4021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CeBrCl]
_chemical_formula_sum '[Ce2 Br2 Cl2]'
_cell_volume [395.7713]
_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
[
  Ce  Ce0  2  0.0000  0.5000  0.4060  1
  Br  Br1  2  0.0000  0.5000  0.6496  1
  Cl  Cl2  2  0.0000  0.0000  0.5000  1
]