data_[Sr4Pd4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0223]
_cell_length_b [5.8307]
_cell_length_c [8.1434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrPdSe]
_chemical_formula_sum '[Sr4 Pd4 Se4]'
_cell_volume [322.8801]
_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
[
  Sr  Sr0  2  0.0000  0.0398  0.0000  1
  Sr  Sr1  2  0.0000  0.8347  0.5000  1
  Pd  Pd2  4  0.0461  0.5331  0.1810  1
  Se  Se3  4  0.1725  0.2880  0.7125  1
]