# generated using pymatgen
data_CaReB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10336546
_cell_length_b   5.43189914
_cell_length_c   6.78308635
_cell_angle_alpha   75.97227504
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReB3
_chemical_formula_sum   'Ca2 Re2 B6'
_cell_volume   110.93373446
_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
  Ca  Ca0  1  0.75000000  0.83812153  0.70327653  1.0
  Ca  Ca1  1  0.25000000  0.16187847  0.29672347  1.0
  Re  Re2  1  0.75000000  0.68018783  0.21901460  1.0
  Re  Re3  1  0.25000000  0.31981217  0.78098540  1.0
  B  B4  1  0.25000000  0.57647645  0.46987743  1.0
  B  B5  1  0.75000000  0.42352355  0.53012257  1.0
  B  B6  1  0.25000000  0.59199282  0.99218452  1.0
  B  B7  1  0.75000000  0.40800718  0.00781548  1.0
  B  B8  1  0.25000000  0.91394233  0.98908201  1.0
  B  B9  1  0.75000000  0.08605767  0.01091799  1.0