data_[Mn4Cr4Cu2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0495]
_cell_length_b [10.9529]
_cell_length_c [6.1004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2Cr2CuS6]
_chemical_formula_sum '[Mn4 Cr4 Cu2 S12]'
_cell_volume [381.6026]
_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  4  0.0000  0.1626  0.0000  1.0
  Cr  Cr1  4  0.0000  0.3356  0.5000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2499  0.1842  0.7411  1.0
  S  S4  4  0.2396  0.0000  0.2762  1.0
]