data_[Tm12Mg4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmc2_1]
_cell_length_a [10.5845]
_cell_length_b [12.6715]
_cell_length_c [6.6528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3MgS6]
_chemical_formula_sum '[Tm12 Mg4 S24]'
_cell_volume [892.2831]
_cell_formula_units_Z [4]
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
[
  Tm  Tm0  8  0.1803  0.1009  0.5181  1
  Tm  Tm1  4  0.0000  0.4004  0.6053  1
  Mg  Mg2  4  0.0000  0.1997  0.9952  1
  S  S3  8  0.1642  0.4663  0.3147  1
  S  S4  8  0.1732  0.2721  0.7924  1
  S  S5  4  0.0000  0.0310  0.8069  1
  S  S6  4  0.0000  0.2263  0.3567  1
]