data_[Er3Mg8Sc1]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.9923]
_cell_length_b [5.9923]
_cell_length_c [9.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Er3Mg8Sc]
_chemical_formula_sum '[Er3 Mg8 Sc1]'
_cell_volume [299.9586]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9313  1
  Er  Er1  1  0.6667  0.3333  0.0660  1
  Er  Er2  1  0.6667  0.3333  0.4390  1
  Mg  Mg3  3  0.1619  0.3238  0.2520  1
  Mg  Mg4  3  0.5042  0.4958  0.7482  1
  Mg  Mg5  1  0.3333  0.6667  0.0003  1
  Mg  Mg6  1  0.3333  0.6667  0.5005  1
  Sc  Sc7  1  0.0000  0.0000  0.5622  1
]