data_[Cd4Sn4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8826]
_cell_length_b [4.1113]
_cell_length_c [6.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdSnSe]
_chemical_formula_sum '[Cd4 Sn4 Se4]'
_cell_volume [393.1255]
_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
[
  Cd  Cd0  4  0.1619  0.0000  0.1475  1
  Sn  Sn1  4  0.0888  0.5000  0.4374  1
  Se  Se2  4  0.1629  0.5000  0.8330  1
]