data_[Er4P2Se2]
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 [Pmmn]
_cell_length_a [3.9816]
_cell_length_b [5.6527]
_cell_length_c [8.0623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Er2PSe]
_chemical_formula_sum '[Er4 P2 Se2]'
_cell_volume [181.4536]
_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  0.0000  0.0000  0.3891  1.0
  Er  Er1  2  0.0000  0.0000  0.8528  1.0
  P  P2  2  0.0000  0.5000  0.3758  1.0
  Se  Se3  2  0.0000  0.5000  0.8804  1.0
]