data_[Sc3Cr3Co6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7366]
_cell_length_b [2.7366]
_cell_length_c [24.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScCrCo2]
_chemical_formula_sum '[Sc3 Cr3 Co6]'
_cell_volume [162.0790]
_cell_formula_units_Z [3]
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
[
  Sc  Sc0  3  0.0000  0.0000  0.2511  1
  Cr  Cr1  3  0.0000  0.0000  0.4918  1
  Co  Co2  3  0.0000  0.0000  0.0072  1
  Co  Co3  3  0.0000  0.0000  0.7499  1
]