# generated using pymatgen
data_Er4BCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79057441
_cell_length_b   12.44010701
_cell_length_c   12.88534435
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4BCl6
_chemical_formula_sum   'Er8 B2 Cl12'
_cell_volume   607.61036234
_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
  Er  Er0  1  0.00000000  0.10623304  0.08424144  1.0
  Er  Er1  1  0.00000000  0.89376696  0.91575856  1.0
  Er  Er2  1  0.00000000  0.60623304  0.41575856  1.0
  Er  Er3  1  0.00000000  0.39376696  0.58424144  1.0
  Er  Er4  1  0.50000000  0.12614691  0.85152977  1.0
  Er  Er5  1  0.50000000  0.87385309  0.14847023  1.0
  Er  Er6  1  0.50000000  0.62614691  0.64847023  1.0
  Er  Er7  1  0.50000000  0.37385309  0.35152977  1.0
  B  B8  1  0.50000000  0.00000000  0.00000000  1.0
  B  B9  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl10  1  0.50000000  0.26744401  0.68354042  1.0
  Cl  Cl11  1  0.50000000  0.73255599  0.31645958  1.0
  Cl  Cl12  1  0.50000000  0.76744401  0.81645958  1.0
  Cl  Cl13  1  0.50000000  0.23255599  0.18354042  1.0
  Cl  Cl14  1  0.00000000  0.25772418  0.92930881  1.0
  Cl  Cl15  1  0.00000000  0.74227582  0.07069119  1.0
  Cl  Cl16  1  0.00000000  0.47864780  0.24213034  1.0
  Cl  Cl17  1  0.00000000  0.52135220  0.75786966  1.0
  Cl  Cl18  1  0.00000000  0.97864780  0.25786966  1.0
  Cl  Cl19  1  0.00000000  0.02135220  0.74213034  1.0
  Cl  Cl20  1  0.00000000  0.24227582  0.42930881  1.0
  Cl  Cl21  1  0.00000000  0.75772418  0.57069119  1.0