data_[Mn6In6S15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0051]
_cell_length_b [4.0051]
_cell_length_c [41.4661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn2In2S5]
_chemical_formula_sum '[Mn6 In6 S15]'
_cell_volume [576.0428]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4118  1.0
  Mn  Mn1  3  0.0000  0.0000  0.9249  1.0
  In  In2  3  0.0000  0.0000  0.1681  1.0
  In  In3  3  0.0000  0.0000  0.9905  1.0
  S  S4  3  0.0000  0.0000  0.0770  1.0
  S  S5  3  0.0000  0.0000  0.3529  1.0
  S  S6  3  0.0000  0.0000  0.4683  1.0
  S  S7  3  0.0000  0.0000  0.6037  1.0
  S  S8  3  0.0000  0.0000  0.8674  1.0
]