data_[Mn1Nb4C2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.7738]
_cell_length_b [3.3445]
_cell_length_c [8.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MnNb4(CS2)2]
_chemical_formula_sum '[Mn1 Nb4 C2 S4]'
_cell_volume [169.6218]
_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  0.0000  0.0000  0.0000  1.0
  Nb  Nb1  2  0.1185  0.0000  0.3690  1.0
  Nb  Nb2  2  0.3674  0.5000  0.6294  1.0
  C  C3  1  0.0000  0.5000  0.5000  1.0
  C  C4  1  0.5000  0.0000  0.5000  1.0
  S  S5  2  0.2343  0.5000  0.1760  1.0
  S  S6  2  0.2729  0.0000  0.8225  1.0
]