data_[Mg10Se8S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8520]
_cell_length_b [5.4554]
_cell_length_c [19.3062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg5Se4S]
_chemical_formula_sum '[Mg10 Se8 S2]'
_cell_volume [405.7049]
_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  4  0.0000  0.5000  0.2019  1
  Mg  Mg1  4  0.0000  0.5000  0.4061  1
  Mg  Mg2  2  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.0000  0.0000  0.1977  1
  Se  Se4  4  0.0000  0.0000  0.4008  1
  S  S5  2  0.0000  0.0000  0.0000  1
]