data_[Y8Mg2S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6171]
_cell_length_b [3.8108]
_cell_length_c [11.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4MgS7]
_chemical_formula_sum '[Y8 Mg2 S14]'
_cell_volume [534.3297]
_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
[
  Y  Y0  2  0.0002  0.0000  0.0053  1.0
  Y  Y1  2  0.1933  0.5000  0.8017  1.0
  Y  Y2  2  0.3076  0.0000  0.2043  1.0
  Y  Y3  2  0.3864  0.5000  0.5679  1.0
  Mg  Mg4  2  0.1144  0.0000  0.4216  1.0
  S  S5  2  0.0053  0.5000  0.4978  1.0
  S  S6  2  0.0377  0.0000  0.7849  1.0
  S  S7  2  0.1611  0.5000  0.0507  1.0
  S  S8  2  0.2329  0.5000  0.3529  1.0
  S  S9  2  0.2563  0.0000  0.6405  1.0
  S  S10  2  0.3402  0.0000  0.9485  1.0
  S  S11  2  0.4647  0.5000  0.2240  1.0
]