data_[Ba1Sr1Er1Cu3O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  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 [Pmm2]
_cell_length_a [3.7815]
_cell_length_b [3.8994]
_cell_length_c [11.6617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaSrErCu3O7]
_chemical_formula_sum '[Ba1 Sr1 Er1 Cu3 O7]'
_cell_volume [171.9593]
_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  1  0.5000  0.5000  0.1798  1.0
  Sr  Sr1  1  0.5000  0.5000  0.8206  1.0
  Er  Er2  1  0.5000  0.5000  0.5029  1.0
  Cu  Cu3  1  0.0000  0.0000  0.3553  1.0
  Cu  Cu4  1  0.0000  0.0000  0.6506  1.0
  Cu  Cu5  1  0.0000  0.0000  0.9965  1.0
  O  O6  1  0.0000  0.0000  0.1577  1.0
  O  O7  1  0.0000  0.0000  0.8351  1.0
  O  O8  1  0.0000  0.5000  0.3809  1.0
  O  O9  1  0.0000  0.5000  0.6255  1.0
  O  O10  1  0.0000  0.5000  0.9902  1.0
  O  O11  1  0.5000  0.0000  0.3833  1.0
  O  O12  1  0.5000  0.0000  0.6217  1.0
]