data_[Mn24Te24S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [10.8798]
_cell_length_b [10.8798]
_cell_length_c [10.8798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Mn3Te3S]
_chemical_formula_sum '[Mn24 Te24 S8]'
_cell_volume [1287.8250]
_cell_formula_units_Z [8]
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
[
  Mn  Mn0  24  0.1134  0.3634  0.1250  1
  Te  Te1  24  0.1234  0.3750  0.3734  1
  S  S2  8  0.1250  0.1250  0.1250  1
]