data_[Sr1Ca6Ac8]
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
  Ac  1.1000  1.9500  1.2600
]
_symmetry_space_group_name_H-M [P6/m]
_cell_length_a [11.2593]
_cell_length_b [11.2593]
_cell_length_c [6.4394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [175]
_chemical_formula_structural [Sr(Ca3Ac4)2]
_chemical_formula_sum '[Sr1 Ca6 Ac8]'
_cell_volume [706.9726]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Ca  Ca1  6  0.1596  0.7094  0.5000  1
  Ac  Ac2  6  0.0230  0.3371  0.0000  1
  Ac  Ac3  2  0.3333  0.6667  0.0000  1
]