data_NaLaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   26.04
_cell_angle_beta   26.04
_cell_angle_gamma   26.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaBr2
_chemical_formula_sum   'Na1 La1 Br2'
_cell_volume   110.17
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  La  La2  1  0.0  0.0  0.54  1.0
  Br  Br0  1  0.0  0.0  0.59  1.0
  Br  Br1  1  0.0  0.0  0.48  1.0

data_NaLaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   3.9
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   105.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLaBr2
_chemical_formula_sum   'Na2 La2 Br4'
_cell_volume   220.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.0  0.0  0.0  1.0
  La  La1  2  -0.0  0.0  0.46  1.0
  Br  Br2  2  -0.0  0.0  0.41  1.0
  Br  Br3  2  0.0  0.0  0.52  1.0

Na La Br Br
Na La Br Br 0 2 o - o 0 2 - o o 0 2 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o - 0 3 o o o 0 1 o o - 1 3 o o o 1 2 o o o 