data_[Mn8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [18.7174]
_cell_length_b [6.6154]
_cell_length_c [10.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mn2S3]
_chemical_formula_sum '[Mn8 S12]'
_cell_volume [1352.5280]
_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  4  0.4490  0.0000  0.6834  1
  Mn  Mn1  4  0.5000  0.1501  0.3534  1
  S  S2  8  0.4007  0.2453  0.2829  1
  S  S3  4  0.5000  0.2304  0.5465  1
]