data_BeGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   4.33
_cell_angle_alpha   96.78
_cell_angle_beta   96.78
_cell_angle_gamma   48.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaB2
_chemical_formula_sum   'Be1 Ga1 B2'
_cell_volume   42.16
_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  Be2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.01  0.0  0.14  1.0
  B  B0  1  0.15  0.0  0.95  1.0
  B  B1  1  0.86  0.0  0.34  1.0

data_BeGaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.61
_cell_length_c   4.33
_cell_angle_alpha   96.78
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaB2
_chemical_formula_sum   'Be1 Ga1 B2'
_cell_volume   42.16
_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  0.0  0.99  0.86  1.0
  B  B2  1  0.0  0.14  0.66  1.0
  B  B3  1  0.0  0.85  0.05  1.0

Be Ga B B
Be Ga B B 0 2 o o - 0 1 o o o 1 3 - o o 