data_[Sc2Mn2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4784]
_cell_length_b [3.8537]
_cell_length_c [9.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScMnS3]
_chemical_formula_sum '[Sc2 Mn2 S6]'
_cell_volume [223.9600]
_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
[
  Sc  Sc0  2  0.2742  0.7500  0.5660  1
  Mn  Mn1  2  0.1136  0.7500  0.1505  1
  S  S2  2  0.0656  0.2500  0.6554  1
  S  S3  2  0.2061  0.2500  0.0388  1
  S  S4  2  0.4405  0.7500  0.3443  1
]