data_[Er12As4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0009]
_cell_length_b [13.7949]
_cell_length_c [6.9245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3AsSe6]
_chemical_formula_sum '[Er12 As4 Se24]'
_cell_volume [1050.8346]
_cell_formula_units_Z [4]
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  8  0.1820  0.0998  0.9841  1.0
  Er  Er1  4  0.0000  0.4042  0.8831  1.0
  As  As2  4  0.0000  0.1785  0.5074  1.0
  Se  Se3  8  0.1637  0.2621  0.6909  1.0
  Se  Se4  8  0.1652  0.4685  0.1810  1.0
  Se  Se5  4  0.0000  0.0122  0.7456  1.0
  Se  Se6  4  0.0000  0.2322  0.1373  1.0
]