data_BeGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.54
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2As
_chemical_formula_sum   'Be1 Ga2 As1'
_cell_volume   67.97
_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  Be1  1  0.29  0.0  0.68  1.0
  Ga  Ga2  1  0.69  0.77  0.35  1.0
  Ga  Ga3  1  0.5  0.0  0.35  1.0
  As  As0  1  0.27  0.77  0.17  1.0

data_BeGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.54
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2As
_chemical_formula_sum   'Be1 Ga2 As1'
_cell_volume   67.97
_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  0.29  0.0  0.68  1.0
  Ga  Ga1  1  0.5  0.0  0.35  1.0
  Ga  Ga2  1  0.69  0.77  0.35  1.0
  As  As3  1  0.27  0.77  0.17  1.0

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