data_[Mg8C6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1711]
_cell_length_b [3.8134]
_cell_length_c [7.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg4C3S]
_chemical_formula_sum '[Mg8 C6 S2]'
_cell_volume [267.1750]
_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  0.1068  0.0000  0.1182  1
  Mg  Mg1  2  0.1569  0.5000  0.5013  1
  Mg  Mg2  2  0.3528  0.0000  0.8142  1
  Mg  Mg3  2  0.3771  0.5000  0.3455  1
  C  C4  2  0.0323  0.0000  0.7083  1
  C  C5  2  0.1057  0.0000  0.6079  1
  C  C6  2  0.4520  0.5000  0.7992  1
  S  S7  2  0.3924  0.0000  0.1518  1
]