data_[Cs4Mg4Cu4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.5978]
_cell_length_b [14.9190]
_cell_length_c [6.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CsMgCuSe2]
_chemical_formula_sum '[Cs4 Mg4 Cu4 Se8]'
_cell_volume [604.1269]
_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
[
  Cs  Cs0  4  0.0000  0.2500  0.7680  1.0
  Mg  Mg1  4  0.2500  0.0000  0.5000  1.0
  Cu  Cu2  4  0.0000  0.0000  0.0000  1.0
  Se  Se3  8  0.0000  0.1033  0.2782  1.0
]