data_LaBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.7
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeBr2
_chemical_formula_sum   'La1 Be1 Br2'
_cell_volume   107.5
_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  La3  1  0.72  0.85  0.33  1.0
  Be  Be0  1  0.94  0.0  0.12  1.0
  Br  Br1  1  0.98  0.85  0.38  1.0
  Br  Br2  1  0.51  0.0  0.44  1.0

data_LaBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.7
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeBr2
_chemical_formula_sum   'La1 Be1 Br2'
_cell_volume   107.5
_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  0.72  0.85  0.33  1.0
  Be  Be1  1  0.94  0.0  0.12  1.0
  Br  Br2  1  0.51  0.0  0.44  1.0
  Br  Br3  1  0.98  0.85  0.38  1.0

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