data_[Er5Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5091]
_cell_length_b [5.4184]
_cell_length_c [12.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er5Sc3]
_chemical_formula_sum '[Er5 Sc3]'
_cell_volume [229.7571]
_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  0.4694  1.0
  Er  Er1  1  0.0000  0.0000  0.9480  1.0
  Er  Er2  1  0.0000  0.5000  0.2981  1.0
  Er  Er3  1  0.5000  0.0000  0.2084  1.0
  Er  Er4  1  0.5000  0.5000  0.0349  1.0
  Sc  Sc5  1  0.0000  0.5000  0.7830  1.0
  Sc  Sc6  1  0.5000  0.0000  0.7081  1.0
  Sc  Sc7  1  0.5000  0.5000  0.5501  1.0
]