data_[Ca4Pr6Er4]
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 [C2/m]
_cell_length_a [11.5023]
_cell_length_b [5.1995]
_cell_length_c [8.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Pr3Er2]
_chemical_formula_sum '[Ca4 Pr6 Er4]'
_cell_volume [498.8327]
_cell_formula_units_Z [2]
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  4  0.1425  0.0000  0.4280  1
  Pr  Pr1  4  0.0720  0.5000  0.7367  1
  Pr  Pr2  2  0.0000  0.0000  0.0000  1
  Er  Er3  4  0.2166  0.5000  0.1306  1
]