data_La2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   132.81
_cell_angle_beta   112.44
_cell_angle_gamma   86.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiBr
_chemical_formula_sum   'La2 Ni1 Br1'
_cell_volume   105.74
_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
  La  La1  1  0.0  0.04  0.13  1.0
  La  La2  1  0.19  0.0  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.98  1.0

data_La2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   67.56
_cell_angle_beta   66.4
_cell_angle_gamma   66.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiBr
_chemical_formula_sum   'La2 Ni1 Br1'
_cell_volume   105.74
_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
  La  La0  1  0.0  0.81  0.85  1.0
  La  La1  1  0.04  0.0  0.1  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  -0.0  0.98  1.0

La La Ni Br