data_[Er12Sb4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0132]
_cell_length_b [13.8986]
_cell_length_c [7.0483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3SbSe6]
_chemical_formula_sum '[Er12 Sb4 Se24]'
_cell_volume [1078.8756]
_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  0.1840  0.3996  0.4823  1.0
  Er  Er1  4  0.0000  0.0934  0.3814  1.0
  Sb  Sb2  4  0.0000  0.3211  0.0016  1.0
  Se  Se3  8  0.1661  0.0331  0.6770  1.0
  Se  Se4  8  0.1701  0.2311  0.2060  1.0
  Se  Se5  4  0.0000  0.2681  0.6187  1.0
  Se  Se6  4  0.0000  0.4916  0.2532  1.0
]