data_[Ca2Pm10Er12]
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 [11.8674]
_cell_length_b [10.7839]
_cell_length_c [6.2273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPm5Er6]
_chemical_formula_sum '[Ca2 Pm10 Er12]'
_cell_volume [784.7843]
_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  2  0.0000  0.0000  0.0000  1
  Pm  Pm1  4  0.0000  0.1697  0.5000  1
  Pm  Pm2  4  0.0000  0.3373  0.0000  1
  Pm  Pm3  2  0.0000  0.5000  0.5000  1
  Er  Er4  8  0.2459  0.3308  0.7465  1
  Er  Er5  4  0.2478  0.5000  0.2560  1
]