data_[Mg4Cd4Se8]
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 [Cm]
_cell_length_a [15.9078]
_cell_length_b [4.3297]
_cell_length_c [7.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgCdSe2]
_chemical_formula_sum '[Mg4 Cd4 Se8]'
_cell_volume [455.2228]
_cell_formula_units_Z [4]
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  0.2171  0.0000  0.9281  1.0
  Mg  Mg1  2  0.4704  0.0000  0.5163  1.0
  Cd  Cd2  2  0.2211  0.5000  0.4356  1.0
  Cd  Cd3  2  0.4676  0.5000  0.0163  1.0
  Se  Se4  2  0.1563  0.5000  0.7094  1.0
  Se  Se5  2  0.1582  0.0000  0.1988  1.0
  Se  Se6  2  0.4025  0.0000  0.1246  1.0
  Se  Se7  2  0.4121  0.5000  0.6175  1.0
]