data_[Er12Al2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  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 [17.7246]
_cell_length_b [3.9803]
_cell_length_c [8.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6AlP2Se3]
_chemical_formula_sum '[Er12 Al2 P4 Se6]'
_cell_volume [563.8434]
_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  0.0043  0.0000  0.2538  1.0
  Er  Er1  4  0.1669  0.5000  0.0976  1.0
  Er  Er2  4  0.1727  0.5000  0.5715  1.0
  Al  Al3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1677  0.0000  0.3361  1.0
  Se  Se5  4  0.1675  0.0000  0.8307  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]