data_[Mg2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9057]
_cell_length_b [4.1319]
_cell_length_c [10.1304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgS3]
_chemical_formula_sum '[Mg2 S6]'
_cell_volume [199.4300]
_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  0.2660  0.2500  0.5323  1.0
  S  S1  2  0.1997  0.7500  0.3972  1.0
  S  S2  2  0.2718  0.2500  0.0462  1.0
  S  S3  2  0.3382  0.7500  0.8744  1.0
]