data_[Sr4Ca4Cu4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8373]
_cell_length_b [3.8850]
_cell_length_c [6.8242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrCaCuO3]
_chemical_formula_sum '[Sr4 Ca4 Cu4 O12]'
_cell_volume [328.1728]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.1470  0.5000  0.0755  1.0
  Ca  Ca1  4  0.1485  0.5000  0.5717  1.0
  Cu  Cu2  4  0.0014  0.0000  0.2674  1.0
  O  O3  4  0.0007  0.5000  0.2668  1.0
  O  O4  4  0.1557  0.0000  0.8168  1.0
  O  O5  4  0.1599  0.0000  0.3404  1.0
]