# generated using pymatgen
data_CaY6FeBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08469537
_cell_length_b   9.08469594
_cell_length_c   9.08469653
_cell_angle_alpha   106.68454753
_cell_angle_beta   106.68454981
_cell_angle_gamma   106.68453150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY6FeBr12
_chemical_formula_sum   'Ca1 Y6 Fe1 Br12'
_cell_volume   629.71620202
_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
  Y  Y1  1  0.80737044  0.52266822  0.60088586  1.0
  Y  Y2  1  0.52266822  0.60088586  0.80737044  1.0
  Y  Y3  1  0.19262956  0.47733178  0.39911414  1.0
  Y  Y4  1  0.47733178  0.39911414  0.19262956  1.0
  Y  Y5  1  0.60088586  0.80737044  0.52266822  1.0
  Y  Y6  1  0.39911414  0.19262956  0.47733178  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br8  1  0.72338530  0.17680030  0.57313458  1.0
  Br  Br9  1  0.95708461  0.87646741  0.65263557  1.0
  Br  Br10  1  0.57313458  0.72338530  0.17680030  1.0
  Br  Br11  1  0.12353259  0.34736443  0.04291539  1.0
  Br  Br12  1  0.65263557  0.95708461  0.87646741  1.0
  Br  Br13  1  0.87646741  0.65263557  0.95708461  1.0
  Br  Br14  1  0.04291539  0.12353259  0.34736443  1.0
  Br  Br15  1  0.82319970  0.42686542  0.27661470  1.0
  Br  Br16  1  0.34736443  0.04291539  0.12353259  1.0
  Br  Br17  1  0.27661470  0.82319970  0.42686542  1.0
  Br  Br18  1  0.17680030  0.57313458  0.72338530  1.0
  Br  Br19  1  0.42686542  0.27661470  0.82319970  1.0