data_[Mg2Zn1Se1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9853]
_cell_length_b [4.9853]
_cell_length_c [5.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2ZnSeCl]
_chemical_formula_sum '[Mg2 Zn1 Se1 Cl1]'
_cell_volume [127.9061]
_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  2  0.0000  0.5000  0.0000  1
  Zn  Zn1  1  0.0000  0.0000  0.5000  1
  Se  Se2  1  0.5000  0.5000  0.5000  1
  Cl  Cl3  1  0.0000  0.0000  0.0000  1
]