data_[Cr4Co12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.6577]
_cell_length_b [9.0932]
_cell_length_c [12.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cr(CoBr3)3]
_chemical_formula_sum '[Cr4 Co12 Br36]'
_cell_volume [1638.3081]
_cell_formula_units_Z [4]
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
[
  Cr  Cr0  4  0.2523  0.2726  0.5028  1
  Co  Co1  4  0.1250  0.9180  0.1828  1
  Co  Co2  4  0.3847  0.6153  0.8249  1
  Co  Co3  4  0.4906  0.0448  0.2333  1
  Br  Br4  4  0.0106  0.2752  0.6150  1
  Br  Br5  4  0.0451  0.1047  0.0177  1
  Br  Br6  4  0.1090  0.4316  0.4348  1
  Br  Br7  4  0.1591  0.0406  0.3734  1
  Br  Br8  4  0.2456  0.3946  0.3182  1
  Br  Br9  4  0.2557  0.8093  0.1988  1
  Br  Br10  4  0.3596  0.4871  0.6448  1
  Br  Br11  4  0.3768  0.1365  0.2591  1
  Br  Br12  4  0.4035  0.1435  0.5722  1
]