# generated using pymatgen
data_Sc4SeBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86953260
_cell_length_b   12.58036697
_cell_length_c   13.13485544
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4SeBr6
_chemical_formula_sum   'Sc8 Se2 Br12'
_cell_volume   639.40660246
_cell_formula_units_Z   2
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  1  0.00000000  0.10898314  0.08413153  1.0
  Sc  Sc1  1  0.00000000  0.89101686  0.91586847  1.0
  Sc  Sc2  1  0.00000000  0.60898314  0.41586847  1.0
  Sc  Sc3  1  0.00000000  0.39101686  0.58413153  1.0
  Sc  Sc4  1  0.50000000  0.12728013  0.84875086  1.0
  Sc  Sc5  1  0.50000000  0.87271987  0.15124914  1.0
  Sc  Sc6  1  0.50000000  0.62728013  0.65124914  1.0
  Sc  Sc7  1  0.50000000  0.37271987  0.34875086  1.0
  Se  Se8  1  0.50000000  0.00000000  0.00000000  1.0
  Se  Se9  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br10  1  0.50000000  0.26459057  0.67709032  1.0
  Br  Br11  1  0.50000000  0.73540943  0.32290968  1.0
  Br  Br12  1  0.50000000  0.76459057  0.82290968  1.0
  Br  Br13  1  0.50000000  0.23540943  0.17709032  1.0
  Br  Br14  1  0.00000000  0.25829910  0.92723136  1.0
  Br  Br15  1  0.00000000  0.74170090  0.07276864  1.0
  Br  Br16  1  0.00000000  0.48158783  0.24327054  1.0
  Br  Br17  1  0.00000000  0.51841217  0.75672946  1.0
  Br  Br18  1  0.00000000  0.98158783  0.25672946  1.0
  Br  Br19  1  0.00000000  0.01841217  0.74327054  1.0
  Br  Br20  1  0.00000000  0.24170090  0.42723136  1.0
  Br  Br21  1  0.00000000  0.75829910  0.57276864  1.0