data_[U4Mn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4273]
_cell_length_b [3.7259]
_cell_length_c [8.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U2MnS6]
_chemical_formula_sum '[U4 Mn2 S12]'
_cell_volume [360.9215]
_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
[
  U  U0  4  0.2481  0.5000  0.2312  1
  Mn  Mn1  2  0.0000  0.0000  0.5000  1
  S  S2  4  0.0810  0.0000  0.2445  1
  S  S3  4  0.1430  0.5000  0.9367  1
  S  S4  4  0.1445  0.5000  0.5574  1
]