data_[Ca3Pr6Er3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6641]
_cell_length_b [3.6641]
_cell_length_c [36.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaPr2Er]
_chemical_formula_sum '[Ca3 Pr6 Er3]'
_cell_volume [426.4891]
_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  0.5000  1.0
  Pr  Pr1  3  0.0000  0.0000  0.0781  1.0
  Pr  Pr2  3  0.0000  0.0000  0.2553  1.0
  Er  Er3  3  0.0000  0.0000  0.6666  1.0
]