data_[Mn4Nb4Cu4S16]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.9193]
_cell_length_b [7.3010]
_cell_length_c [10.0095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MnNbCuS4]
_chemical_formula_sum '[Mn4 Nb4 Cu4 S16]'
_cell_volume [505.6523]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.0000  1.0
  Nb  Nb1  4  0.2500  0.2500  0.2500  1.0
  Cu  Cu2  4  0.0000  0.2500  0.6289  1.0
  S  S3  8  0.0000  0.0042  0.2429  1.0
  S  S4  8  0.2348  0.2500  0.0024  1.0
]