data_[Ho3P6Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6219]
_cell_length_b [6.6219]
_cell_length_c [22.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ho(PSe3)2]
_chemical_formula_sum '[Ho3 P6 Se18]'
_cell_volume [853.9609]
_cell_formula_units_Z [3]
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
[
  Ho  Ho0  3  0.0000  0.0000  0.6663  1.0
  P  P1  3  0.0000  0.0000  0.2823  1.0
  P  P2  3  0.0000  0.0000  0.3847  1.0
  Se  Se3  9  0.0093  0.6514  0.0814  1.0
  Se  Se4  9  0.0107  0.3220  0.2523  1.0
]