data_[Co6Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.7951]
_cell_length_b [8.7951]
_cell_length_c [18.3463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Co6Se7]
_chemical_formula_sum '[Co6 Se7]'
_cell_volume [1229.0358]
_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
[
  Co  Co0  3  0.0000  0.1777  0.4690  1
  Co  Co1  2  0.3333  0.6667  0.4841  1
  Co  Co2  1  0.0000  0.0000  0.5557  1
  Se  Se3  6  0.1756  0.7732  0.5326  1
  Se  Se4  1  0.0000  0.0000  0.3733  1
]