# generated using pymatgen
data_CaSc(NbSe2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02006920
_cell_length_b   7.02006897
_cell_length_c   14.12595773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc(NbSe2)8
_chemical_formula_sum   'Ca1 Sc1 Nb8 Se16'
_cell_volume   602.88061762
_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  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.98352074  0.49176037  0.26274346  1.0
  Nb  Nb3  1  0.01647926  0.50823963  0.73725654  1.0
  Nb  Nb4  1  0.49176037  0.50823963  0.73725654  1.0
  Nb  Nb5  1  0.50823963  0.01647926  0.26274346  1.0
  Nb  Nb6  1  0.00000000  0.00000000  0.73753656  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.26246344  1.0
  Nb  Nb8  1  0.50823963  0.49176037  0.26274346  1.0
  Nb  Nb9  1  0.49176037  0.98352074  0.73725654  1.0
  Se  Se10  1  0.33333300  0.66666700  0.61560977  1.0
  Se  Se11  1  0.66666700  0.33333300  0.14056828  1.0
  Se  Se12  1  0.66666700  0.33333300  0.38439023  1.0
  Se  Se13  1  0.33333300  0.66666700  0.85943172  1.0
  Se  Se14  1  0.16906497  0.33813094  0.37917594  1.0
  Se  Se15  1  0.83086105  0.16913895  0.85358118  1.0
  Se  Se16  1  0.33827891  0.16913895  0.85358118  1.0
  Se  Se17  1  0.66186906  0.83093503  0.37917594  1.0
  Se  Se18  1  0.16906497  0.83093503  0.37917594  1.0
  Se  Se19  1  0.83086105  0.66172109  0.85358118  1.0
  Se  Se20  1  0.16913895  0.33827891  0.14641882  1.0
  Se  Se21  1  0.83093503  0.16906497  0.62082406  1.0
  Se  Se22  1  0.33813094  0.16906497  0.62082406  1.0
  Se  Se23  1  0.66172109  0.83086105  0.14641882  1.0
  Se  Se24  1  0.16913895  0.83086105  0.14641882  1.0
  Se  Se25  1  0.83093503  0.66186906  0.62082406  1.0