data_[Er16P8Se6]
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 [C2/m]
_cell_length_a [11.2251]
_cell_length_b [11.2508]
_cell_length_c [7.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er8P4Se3]
_chemical_formula_sum '[Er16 P8 Se6]'
_cell_volume [711.1457]
_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  4  0.0000  0.2423  0.5000  1
  Er  Er1  4  0.0000  0.2444  0.0000  1
  Er  Er2  4  0.2358  0.0000  0.4849  1
  Er  Er3  4  0.2420  0.0000  0.9889  1
  P  P4  4  0.2500  0.2500  0.0000  1
  P  P5  2  0.0000  0.0000  0.0000  1
  P  P6  2  0.0000  0.0000  0.5000  1
  Se  Se7  4  0.2500  0.2500  0.5000  1
  Se  Se8  2  0.0000  0.5000  0.5000  1
]