# generated using pymatgen
data_BaNiC4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99861600
_cell_length_b   4.99861600
_cell_length_c   5.02449500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiC4Br
_chemical_formula_sum   'Ba1 Ni1 C4 Br1'
_cell_volume   125.54284561
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.37518400  0.00000000  0.00000000  1.0
  C  C3  1  0.62481600  0.00000000  0.00000000  1.0
  C  C4  1  0.00000000  0.37518400  0.00000000  1.0
  C  C5  1  0.00000000  0.62481600  0.00000000  1.0
  Br  Br6  1  0.00000000  0.00000000  0.50000000  1.0