data_[Sr6Ca4Cu2]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1702]
_cell_length_b [5.9960]
_cell_length_c [21.0254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3Ca2Cu]
_chemical_formula_sum '[Sr6 Ca4 Cu2]'
_cell_volume [525.7286]
_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
[
  Sr  Sr0  4  0.0000  0.0000  0.1070  1
  Sr  Sr1  2  0.0000  0.0000  0.5000  1
  Ca  Ca2  4  0.0000  0.0000  0.2952  1
  Cu  Cu3  2  0.0000  0.5000  0.5000  1
]