data_[Mn4Te4S8]
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 [Cm]
_cell_length_a [22.4973]
_cell_length_b [3.1485]
_cell_length_c [5.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnTeS2]
_chemical_formula_sum '[Mn4 Te4 S8]'
_cell_volume [378.4879]
_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
[
  Mn  Mn0  2  0.1933  0.0000  0.3634  1.0
  Mn  Mn1  2  0.1970  0.5000  0.7614  1.0
  Te  Te2  2  0.4157  0.5000  0.4807  1.0
  Te  Te3  2  0.4689  0.5000  0.0143  1.0
  S  S4  2  0.1257  0.5000  0.4381  1.0
  S  S5  2  0.1423  0.0000  0.9482  1.0
  S  S6  2  0.2478  0.5000  0.1763  1.0
  S  S7  2  0.2645  0.0000  0.6877  1.0
]