data_[Y12Er3Mg3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.3609]
_cell_length_b [8.3609]
_cell_length_c [20.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Y4ErMgSe8]
_chemical_formula_sum '[Y12 Er3 Mg3 Se24]'
_cell_volume [1239.9397]
_cell_formula_units_Z [3]
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
[
  Y  Y0  9  0.0092  0.5046  0.5011  1.0
  Y  Y1  3  0.0000  0.0000  0.3752  1.0
  Er  Er2  3  0.0000  0.0000  0.9964  1.0
  Mg  Mg3  3  0.0000  0.0000  0.6252  1.0
  Se  Se4  9  0.0242  0.5121  0.7519  1.0
  Se  Se5  9  0.1721  0.3442  0.5829  1.0
  Se  Se6  3  0.0000  0.0000  0.2418  1.0
  Se  Se7  3  0.0000  0.0000  0.7535  1.0
]