data_[K4Tm4Mg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [Pnma]
_cell_length_a [10.6476]
_cell_length_b [4.0411]
_cell_length_c [14.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTmMgS3]
_chemical_formula_sum '[K4 Tm4 Mg4 S12]'
_cell_volume [616.9657]
_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
[
  K  K0  4  0.2328  0.7500  0.4936  1
  Tm  Tm1  4  0.0146  0.2500  0.2461  1
  Mg  Mg2  4  0.2351  0.2500  0.7171  1
  S  S3  4  0.0417  0.2500  0.6326  1
  S  S4  4  0.0755  0.7500  0.1281  1
  S  S5  4  0.2360  0.7500  0.8134  1
]