data_[Mg2Pd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [17.3790]
_cell_length_b [7.5003]
_cell_length_c [7.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgPdSe3]
_chemical_formula_sum '[Mg2 Pd2 Se6]'
_cell_volume [956.8448]
_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
[
  Mg  Mg0  2  0.5000  0.2383  0.4069  1
  Pd  Pd1  2  0.5000  0.2056  0.7719  1
  Se  Se2  4  0.4316  0.4959  0.7074  1
  Se  Se3  2  0.5000  0.0724  0.0927  1
]