data_Be2CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   18.33
_cell_angle_beta   18.33
_cell_angle_gamma   18.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrGa
_chemical_formula_sum   'Be2 Cr1 Ga1'
_cell_volume   46.5
_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
  Be  Be0  1  0.0  0.0  0.11  1.0
  Be  Be1  1  0.0  0.0  0.88  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.99  1.0

data_Be2CrGa
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.49
_cell_length_b   2.59
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   100.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Be2CrGa
_chemical_formula_sum   'Be4 Cr2 Ga2'
_cell_volume   93.01
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Be  Be0  4  0.0  0.0  0.11  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

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