data_[Er4P1Se2N1]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6325]
_cell_length_b [3.8162]
_cell_length_c [6.8919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Er4PSe2N]
_chemical_formula_sum '[Er4 P1 Se2 N1]'
_cell_volume [165.3190]
_cell_formula_units_Z [1]
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  0.2179  0.5000  0.2062  1
  Er  Er1  2  0.2386  0.0000  0.7862  1
  P  P2  1  0.5000  0.5000  0.0000  1
  Se  Se3  1  0.0000  0.5000  0.5000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  N  N5  1  0.0000  0.0000  0.0000  1
]