data_[Er8P6Se2]
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 [I4/mmm]
_cell_length_a [5.6331]
_cell_length_b [5.6331]
_cell_length_c [11.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Er4P3Se]
_chemical_formula_sum '[Er8 P6 Se2]'
_cell_volume [357.7079]
_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  0.0000  0.2575  1
  Er  Er1  4  0.0000  0.5000  0.0000  1
  P  P2  4  0.0000  0.5000  0.2500  1
  P  P3  2  0.0000  0.0000  0.5000  1
  Se  Se4  2  0.0000  0.0000  0.0000  1
]