# generated using pymatgen
data_La3NiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54372444
_cell_length_b   10.54346097
_cell_length_c   10.54284122
_cell_angle_alpha   107.27881651
_cell_angle_beta   107.27015355
_cell_angle_gamma   113.95909329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3NiBr3
_chemical_formula_sum   'La12 Ni4 Br12'
_cell_volume   898.04628416
_cell_formula_units_Z   4
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
  La  La0  1  0.38678796  0.61308008  -0.00012486  1.0
  La  La1  1  0.61318530  0.38695370  0.00012111  1.0
  La  La2  1  0.63683022  0.13685025  0.27367648  1.0
  La  La3  1  0.86314750  0.36312640  0.72629089  1.0
  La  La4  1  0.41262185  0.41058332  0.26327465  1.0
  La  La5  1  0.14726333  0.14929503  0.73675092  1.0
  La  La6  1  0.10268310  0.33948537  0.50196448  1.0
  La  La7  1  0.83752451  0.60072419  0.49802224  1.0
  La  La8  1  0.58941872  0.58732864  0.73675177  1.0
  La  La9  1  0.85060788  0.85270490  0.26323150  1.0
  La  La10  1  0.66051063  0.89734068  0.49800914  1.0
  La  La11  1  0.39944378  0.16253910  0.50207213  1.0
  Ni  Ni12  1  0.62669621  0.62677882  0.25349029  1.0
  Ni  Ni13  1  0.37313551  0.37314498  0.74651035  1.0
  Ni  Ni14  1  0.87675488  0.12334789  0.50000929  1.0
  Ni  Ni15  1  0.62346955  0.37681633  0.50002699  1.0
  Br  Br16  1  0.36908425  0.63099406  0.50009051  1.0
  Br  Br17  1  0.13091697  0.86898790  0.49990654  1.0
  Br  Br18  1  0.11924682  0.11916362  0.23839951  1.0
  Br  Br19  1  0.88077691  0.88086990  0.76167070  1.0
  Br  Br20  1  0.88725273  0.63720588  -0.00370275  1.0
  Br  Br21  1  0.64086640  0.89091147  0.00360881  1.0
  Br  Br22  1  0.60909499  0.11275329  0.75016127  1.0
  Br  Br23  1  0.36261663  0.85891517  0.24982058  1.0
  Br  Br24  1  0.36276186  0.11274453  0.00364314  1.0
  Br  Br25  1  0.10910721  0.35910708  -0.00361963  1.0
  Br  Br26  1  0.88729122  0.39086772  0.24990390  1.0
  Br  Br27  1  0.14090308  0.63738068  0.75003905  1.0