data_[Ca2Nd2Er2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3525]
_cell_length_b [3.6899]
_cell_length_c [9.2889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaNdEr]
_chemical_formula_sum '[Ca2 Nd2 Er2]'
_cell_volume [211.7379]
_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  0.2534  0.2500  0.5044  1
  Nd  Nd1  2  0.0291  0.2500  0.8450  1
  Er  Er2  2  0.4682  0.2500  0.1505  1
]