data_[Er12Sb4Se2]
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 [P2_1/c]
_cell_length_a [6.4747]
_cell_length_b [7.8622]
_cell_length_c [11.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er6Sb2Se]
_chemical_formula_sum '[Er12 Sb4 Se2]'
_cell_volume [501.9281]
_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  0.0879  0.1915  0.4505  1.0
  Er  Er1  4  0.3085  0.6698  0.4490  1.0
  Er  Er2  4  0.3693  0.0274  0.2297  1.0
  Sb  Sb3  4  0.1651  0.1213  0.7437  1.0
  Se  Se4  2  0.5000  0.0000  0.5000  1.0
]