data_[Ca4Cd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.7077]
_cell_length_b [8.3705]
_cell_length_c [18.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ca2CdSe3]
_chemical_formula_sum '[Ca4 Cd2 Se6]'
_cell_volume [1171.6353]
_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
[
  Ca  Ca0  4  0.2500  0.2500  0.5458  1
  Cd  Cd1  2  0.0000  0.0000  0.4313  1
  Se  Se2  4  0.0000  0.3066  0.4359  1
  Se  Se3  2  0.0000  0.0000  0.6053  1
]