data_BeGaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.89
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaCl2
_chemical_formula_sum   'Be1 Ga1 Cl2'
_cell_volume   83.73
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.81  0.0  0.98  1.0
  Cl  Cl1  1  0.0  0.94  0.98  1.0
  Cl  Cl2  1  0.81  0.94  0.0  1.0

data_BeGaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.89
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaCl2
_chemical_formula_sum   'Be1 Ga1 Cl2'
_cell_volume   83.73
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.81  0.0  0.98  1.0
  Cl  Cl2  1  0.0  0.94  0.98  1.0
  Cl  Cl3  1  0.81  0.94  -0.0  1.0

Be Ga Cl Cl
Be Ga Cl Cl 0 2 o - - 1 3 o - + 