data_[Ca4Pm48Er8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2365]
_cell_length_b [11.5060]
_cell_length_c [25.0561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(Pm6Er)2]
_chemical_formula_sum '[Ca4 Pm48 Er8]'
_cell_volume [2080.4006]
_cell_formula_units_Z [4]
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  0.2490  0.5000  0.9957  1
  Pm  Pm1  8  0.0129  0.2498  0.0793  1
  Pm  Pm2  8  0.1137  0.7659  0.4449  1
  Pm  Pm3  8  0.1706  0.2623  0.6702  1
  Pm  Pm4  8  0.2040  0.2403  0.7959  1
  Pm  Pm5  4  0.1205  0.5000  0.5746  1
  Pm  Pm6  4  0.1538  0.0000  0.5821  1
  Pm  Pm7  4  0.2207  0.5000  0.8518  1
  Pm  Pm8  4  0.2225  0.0000  0.8626  1
  Er  Er9  4  0.0570  0.0000  0.2760  1
  Er  Er10  4  0.0722  0.5000  0.2741  1
]