data_[Ca2Sm2Er28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.2021]
_cell_length_b [7.2024]
_cell_length_c [12.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaSmEr14]
_chemical_formula_sum '[Ca2 Sm2 Er28]'
_cell_volume [1007.5376]
_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  0.3332  1
  Sm  Sm1  2  0.0000  0.0000  0.8326  1
  Er  Er2  8  0.2554  0.2473  0.9178  1
  Er  Er3  4  0.0000  0.2491  0.5832  1
  Er  Er4  4  0.2486  0.0000  0.6665  1
  Er  Er5  4  0.2547  0.0000  0.1647  1
  Er  Er6  4  0.5000  0.2498  0.5834  1
  Er  Er7  2  0.5000  0.0000  0.3335  1
  Er  Er8  2  0.5000  0.0000  0.8338  1
]