data_[Mn2Cu4Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.5075]
_cell_length_b [6.4133]
_cell_length_c [6.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnCu2SiS4]
_chemical_formula_sum '[Mn2 Cu4 Si2 S8]'
_cell_volume [297.7565]
_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
[
  Mn  Mn0  2  0.0000  0.1548  0.3303  1.0
  Cu  Cu1  4  0.2483  0.3225  0.8206  1.0
  Si  Si2  2  0.0000  0.8244  0.8308  1.0
  S  S3  4  0.2331  0.6639  0.9500  1.0
  S  S4  2  0.0000  0.1431  0.9412  1.0
  S  S5  2  0.0000  0.8123  0.4816  1.0
]