data_[Mg4Zn4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0709]
_cell_length_b [3.9341]
_cell_length_c [6.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgZnS2]
_chemical_formula_sum '[Mg4 Zn4 S8]'
_cell_volume [346.2266]
_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  0.2284  0.0000  0.1611  1.0
  Mg  Mg1  2  0.4752  0.0000  0.9011  1.0
  Zn  Zn2  2  0.2267  0.5000  0.6527  1.0
  Zn  Zn3  2  0.4800  0.5000  0.4079  1.0
  S  S4  2  0.0379  0.0000  0.0993  1.0
  S  S5  2  0.0427  0.5000  0.5853  1.0
  S  S6  2  0.2843  0.0000  0.8345  1.0
  S  S7  2  0.2961  0.5000  0.3550  1.0
]