data_[Ca1Ac3Cr2N6]
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
  Cr  1.6600  1.4000  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9642]
_cell_length_b [5.9642]
_cell_length_c [6.9696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaAc3(CrN3)2]
_chemical_formula_sum '[Ca1 Ac3 Cr2 N6]'
_cell_volume [214.7064]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.5000  1
  Ac  Ac1  2  0.3333  0.6667  0.6901  1
  Ac  Ac2  1  0.0000  0.0000  0.0000  1
  Cr  Cr3  2  0.3333  0.6667  0.2163  1
  N  N4  6  0.1729  0.8271  0.2809  1
]