data_[Ho8Mg2S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5729]
_cell_length_b [3.7936]
_cell_length_c [11.4562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ho4MgS7]
_chemical_formula_sum '[Ho8 Mg2 S14]'
_cell_volume [528.0667]
_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
[
  Ho  Ho0  2  0.0003  0.0000  0.0052  1.0
  Ho  Ho1  2  0.1934  0.5000  0.8021  1.0
  Ho  Ho2  2  0.3071  0.0000  0.2036  1.0
  Ho  Ho3  2  0.3863  0.5000  0.5681  1.0
  Mg  Mg4  2  0.1144  0.0000  0.4216  1.0
  S  S5  2  0.0049  0.5000  0.4982  1.0
  S  S6  2  0.0380  0.0000  0.7849  1.0
  S  S7  2  0.1610  0.5000  0.0505  1.0
  S  S8  2  0.2335  0.5000  0.3526  1.0
  S  S9  2  0.2568  0.0000  0.6411  1.0
  S  S10  2  0.3404  0.0000  0.9486  1.0
  S  S11  2  0.4639  0.5000  0.2234  1.0
]