data_[Ba2Er1Cu3O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.8198]
_cell_length_b [3.8594]
_cell_length_c [11.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ba2ErCu3O7]
_chemical_formula_sum '[Ba2 Er1 Cu3 O7]'
_cell_volume [171.4109]
_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
[
  Ba  Ba0  2  0.5000  0.5000  0.1833  1
  Er  Er1  1  0.5000  0.5000  0.5000  1
  Cu  Cu2  2  0.0000  0.0000  0.3562  1
  Cu  Cu3  1  0.0000  0.0000  0.0000  1
  O  O4  2  0.0000  0.0000  0.1594  1
  O  O5  2  0.0000  0.5000  0.3796  1
  O  O6  2  0.5000  0.0000  0.3797  1
  O  O7  1  0.0000  0.5000  0.0000  1
]