data_[Mn2Ge2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2572]
_cell_length_b [3.3822]
_cell_length_c [5.9598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnGeS4]
_chemical_formula_sum '[Mn2 Ge2 S8]'
_cell_volume [262.6434]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.5000  1.0
  Ge  Ge1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1018  0.0000  0.4389  1.0
  S  S3  4  0.1043  0.5000  0.9226  1.0
]