data_[Er2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7071]
_cell_length_b [6.9342]
_cell_length_c [8.0252]
_cell_angle_alpha [87.9026]
_cell_angle_beta [87.3479]
_cell_angle_gamma [82.2322]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErPSe4]
_chemical_formula_sum '[Er2 P2 Se8]'
_cell_volume [369.2465]
_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
[
  Er  Er0  2  0.2037  0.7054  0.0554  1
  P  P1  2  0.3108  0.2576  0.8193  1
  Se  Se2  2  0.0828  0.5168  0.7614  1
  Se  Se3  2  0.1216  0.0178  0.7901  1
  Se  Se4  2  0.3879  0.2811  0.0863  1
  Se  Se5  2  0.4160  0.7662  0.3415  1
]