data_[Sr6Ca6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.9600]
_cell_length_b [4.0850]
_cell_length_c [9.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrCa]
_chemical_formula_sum '[Sr6 Ca6]'
_cell_volume [577.7567]
_cell_formula_units_Z [6]
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  2  0.0500  0.0000  0.6098  1.0
  Sr  Sr1  2  0.1702  0.5000  0.3327  1.0
  Sr  Sr2  2  0.2239  0.5000  0.9467  1.0
  Ca  Ca3  2  0.3343  0.0000  0.6704  1.0
  Ca  Ca4  2  0.3925  0.0000  0.2752  1.0
  Ca  Ca5  2  0.4958  0.5000  0.9986  1.0
]