data_[Ca4Ac14Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9548]
_cell_length_b [19.3392]
_cell_length_c [11.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ca2Ac7Ni2]
_chemical_formula_sum '[Ca4 Ac14 Ni4]'
_cell_volume [846.1213]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.7229  1
  Ca  Ca1  2  0.0000  0.5000  0.9044  1
  Ac  Ac2  4  0.0000  0.1569  0.2567  1
  Ac  Ac3  4  0.0000  0.1737  0.9031  1
  Ac  Ac4  4  0.0000  0.3336  0.0930  1
  Ac  Ac5  2  0.0000  0.5000  0.5433  1
  Ni  Ni6  4  0.0000  0.2799  0.5889  1
]