data_[Ca2La2Er1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7205]
_cell_length_b [3.7205]
_cell_length_c [15.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2La2Er]
_chemical_formula_sum '[Ca2 La2 Er1]'
_cell_volume [186.7428]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.6052  1
  La  La1  2  0.3333  0.6667  0.1838  1
  Er  Er2  1  0.0000  0.0000  0.0000  1
]