data_[Er12Mg4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmc2_1]
_cell_length_a [11.1532]
_cell_length_b [13.3009]
_cell_length_c [6.9881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3MgSe6]
_chemical_formula_sum '[Er12 Mg4 Se24]'
_cell_volume [1036.6658]
_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  0.1786  0.0995  0.5170  1
  Er  Er1  4  0.0000  0.4015  0.6094  1
  Mg  Mg2  4  0.0000  0.2049  0.9925  1
  Se  Se3  8  0.1646  0.4638  0.3158  1
  Se  Se4  8  0.1756  0.2733  0.7896  1
  Se  Se5  4  0.0000  0.0332  0.8113  1
  Se  Se6  4  0.0000  0.2272  0.3568  1
]