data_[Ca3Er6Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5138]
_cell_length_b [3.5138]
_cell_length_c [35.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaEr2Sc]
_chemical_formula_sum '[Ca3 Er6 Sc3]'
_cell_volume [375.2521]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.4996  1.0
  Er  Er1  3  0.0000  0.0000  0.7421  1.0
  Er  Er2  3  0.0000  0.0000  0.9247  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3337  1.0
]