data_[Y3Tm6Mg3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.7716]
_cell_length_b [6.7716]
_cell_length_c [18.1293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [YTm2MgS6]
_chemical_formula_sum '[Y3 Tm6 Mg3 S18]'
_cell_volume [719.9465]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8169  1
  Tm  Tm1  3  0.0000  0.0000  0.0152  1
  Tm  Tm2  3  0.0000  0.0000  0.5151  1
  Mg  Mg3  3  0.0000  0.0000  0.3173  1
  S  S4  9  0.0076  0.3139  0.9177  1
  S  S5  9  0.0346  0.6683  0.0818  1
]