data_[Ho2P2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4326]
_cell_length_b [6.6057]
_cell_length_c [7.7472]
_cell_angle_alpha [88.2295]
_cell_angle_beta [87.7007]
_cell_angle_gamma [83.1790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoPS4]
_chemical_formula_sum '[Ho2 P2 S8]'
_cell_volume [326.4878]
_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
[
  Ho  Ho0  2  0.2069  0.7092  0.0566  1.0
  P  P1  2  0.3048  0.2565  0.8200  1.0
  S  S2  2  0.0912  0.5084  0.7662  1.0
  S  S3  2  0.1232  0.0210  0.7952  1.0
  S  S4  2  0.3827  0.2794  0.0754  1.0
  S  S5  2  0.4355  0.7645  0.3347  1.0
]