data_[Sr6Ca12]
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 [R32]
_cell_length_a [6.9468]
_cell_length_b [6.9468]
_cell_length_c [19.8296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SrCa2]
_chemical_formula_sum '[Sr6 Ca12]'
_cell_volume [828.7408]
_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  6  0.0000  0.0000  0.1650  1.0
  Ca  Ca1  9  0.0000  0.3386  0.0000  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5000  1.0
]