# generated using pymatgen
data_CaSm6BeBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22123712
_cell_length_b   9.20254989
_cell_length_c   9.24471237
_cell_angle_alpha   106.73985764
_cell_angle_beta   106.82512285
_cell_angle_gamma   106.58189597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm6BeBr12
_chemical_formula_sum   'Ca1 Sm6 Be1 Br12'
_cell_volume   658.33591606
_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  0.50000000  0.50000000  0.50000000  1.0
  Sm  Sm1  1  0.31628000  0.10432130  0.02275766  1.0
  Sm  Sm2  1  0.02460124  0.31750044  0.10364835  1.0
  Sm  Sm3  1  0.10161709  0.02492680  0.31650329  1.0
  Sm  Sm4  1  0.89838291  0.97507320  0.68349771  1.0
  Sm  Sm5  1  0.97539876  0.68250056  0.89635265  1.0
  Sm  Sm6  1  0.68372100  0.89567870  0.97724334  1.0
  Be  Be7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.68091463  0.22794771  0.07177607  1.0
  Br  Br9  1  0.37813373  0.46087646  0.15842035  1.0
  Br  Br10  1  0.07438115  0.68201282  0.22825356  1.0
  Br  Br11  1  0.77136473  0.92723743  0.32042233  1.0
  Br  Br12  1  0.45743100  0.15563957  0.37607998  1.0
  Br  Br13  1  0.15751243  0.37990583  0.45899005  1.0
  Br  Br14  1  0.84248757  0.62009517  0.54100995  1.0
  Br  Br15  1  0.54256900  0.84436143  0.62392002  1.0
  Br  Br16  1  0.22863627  0.07276357  0.67957767  1.0
  Br  Br17  1  0.92561885  0.31798718  0.77174744  1.0
  Br  Br18  1  0.62186727  0.53912354  0.84157965  1.0
  Br  Br19  1  0.31908637  0.77205229  0.92822393  1.0