data_La2BeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   121.47
_cell_angle_beta   121.47
_cell_angle_gamma   87.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2BeBr
_chemical_formula_sum   'La2 Be1 Br1'
_cell_volume   104.63
_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  La2  1  0.0  0.61  0.93  1.0
  La  La3  1  0.61  0.0  0.93  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.85  1.0

data_La2BeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   133.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2BeBr
_chemical_formula_sum   'La4 Be2 Br2'
_cell_volume   209.27
_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
  La  La0  4  0.38  0.3  0.68  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.15  0.0  0.15  1.0

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