data_[Mn2Cd4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.6672]
_cell_length_b [4.2704]
_cell_length_c [8.0224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MnCd2Se3]
_chemical_formula_sum '[Mn2 Cd4 Se6]'
_cell_volume [708.0322]
_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  0.1479  0.2713  1
  Cd  Cd1  4  0.1208  0.3738  0.5602  1
  Se  Se2  4  0.1371  0.1384  0.2544  1
  Se  Se3  2  0.0000  0.3597  0.9603  1
]