data_[Ca6Ac16Co4]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6769]
_cell_length_b [8.3752]
_cell_length_c [6.7932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(Ac4Co)2]
_chemical_formula_sum '[Ca6 Ac16 Co4]'
_cell_volume [1114.7190]
_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  4  0.0000  0.2553  0.0000  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Ac  Ac2  8  0.1641  0.2539  0.6344  1
  Ac  Ac3  4  0.1625  0.0000  0.1347  1
  Ac  Ac4  4  0.1734  0.5000  0.1392  1
  Co  Co5  4  0.2490  0.0000  0.4975  1
]