data_[Ba2Sr2Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6048]
_cell_length_b [4.4130]
_cell_length_c [8.1691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaSrCu]
_chemical_formula_sum '[Ba2 Sr2 Cu2]'
_cell_volume [259.6020]
_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  1  0.0489  0.5000  0.6553  1.0
  Ba  Ba1  1  0.2288  0.5000  0.1842  1.0
  Sr  Sr2  1  0.5616  0.0000  0.6613  1.0
  Sr  Sr3  1  0.7305  0.0000  0.1723  1.0
  Cu  Cu4  1  0.8061  0.5000  0.9194  1.0
  Cu  Cu5  1  0.9581  0.0000  0.9196  1.0
]