data_[Mn1In2Se1S3]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6823]
_cell_length_b [5.7092]
_cell_length_c [6.8698]
_cell_angle_alpha [113.7035]
_cell_angle_beta [113.7448]
_cell_angle_gamma [90.6461]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnIn2SeS3]
_chemical_formula_sum '[Mn1 In2 Se1 S3]'
_cell_volume [182.7586]
_cell_formula_units_Z [1]
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  1  0.2588  0.7477  0.5078  1
  In  In1  1  0.4933  0.4942  0.9975  1
  In  In2  1  0.7471  0.2531  0.5015  1
  Se  Se3  1  0.8994  0.8825  0.2297  1
  S  S4  1  0.1206  0.6439  0.7569  1
  S  S5  1  0.3511  0.3681  0.2487  1
  S  S6  1  0.6297  0.1105  0.7578  1
]