data_[Ba4Ca2Er6Ni4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9034]
_cell_length_b [11.2850]
_cell_length_c [6.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ba2CaEr3(NiO5)2]
_chemical_formula_sum '[Ba4 Ca2 Er6 Ni4 O20]'
_cell_volume [490.2702]
_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
[
  Ba  Ba0  4  0.2494  0.7503  0.7525  1.0
  Ca  Ca1  2  0.0000  0.5434  0.0000  1.0
  Er  Er2  2  0.0000  0.0454  0.5000  1.0
  Er  Er3  2  0.0000  0.4561  0.5000  1.0
  Er  Er4  2  0.0000  0.9564  0.0000  1.0
  Ni  Ni5  4  0.2497  0.2481  0.7506  1.0
  O  O6  4  0.1194  0.1032  0.8614  1.0
  O  O7  4  0.1311  0.8983  0.3711  1.0
  O  O8  4  0.1360  0.3929  0.8622  1.0
  O  O9  4  0.1387  0.6043  0.3801  1.0
  O  O10  2  0.0000  0.2513  0.5000  1.0
  O  O11  2  0.0000  0.7533  0.0000  1.0
]