data_[Ca2Er1Cd8]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5189]
_cell_length_b [6.3885]
_cell_length_c [8.6724]
_cell_angle_alpha [70.4216]
_cell_angle_beta [73.5986]
_cell_angle_gamma [86.6109]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2ErCd8]
_chemical_formula_sum '[Ca2 Er1 Cd8]'
_cell_volume [276.1513]
_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
[
  Ca  Ca0  2  0.3380  0.2583  0.3786  1
  Er  Er1  1  0.5000  0.0000  0.0000  1
  Cd  Cd2  2  0.0764  0.9032  0.7757  1
  Cd  Cd3  2  0.1767  0.3690  0.7340  1
  Cd  Cd4  2  0.2508  0.5275  0.0095  1
  Cd  Cd5  2  0.2575  0.7523  0.4007  1
]