data_[Mg2Cd2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.3314]
_cell_length_b [7.4707]
_cell_length_c [7.0339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgCdSe2]
_chemical_formula_sum '[Mg2 Cd2 Se4]'
_cell_volume [227.6108]
_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  2  0.0000  0.1667  0.4466  1.0
  Cd  Cd1  2  0.5000  0.3310  0.9488  1.0
  Se  Se2  2  0.0000  0.1587  0.8165  1.0
  Se  Se3  2  0.5000  0.3267  0.3315  1.0
]