data_CaBe2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   127.55
_cell_angle_beta   115.19
_cell_angle_gamma   87.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Ga
_chemical_formula_sum   'Ca1 Be2 Ga1'
_cell_volume   67.05
_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
  Ca  Ca2  1  0.0  0.0  0.37  1.0
  Be  Be0  1  0.0  0.0  0.41  1.0
  Be  Be1  1  0.0  0.47  0.14  1.0
  Ga  Ga3  1  0.04  0.0  0.37  1.0

data_CaBe2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   64.81
_cell_angle_beta   63.77
_cell_angle_gamma   63.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Ga
_chemical_formula_sum   'Ca1 Be2 Ga1'
_cell_volume   67.05
_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
  Ca  Ca0  1  0.37  0.0  0.63  1.0
  Be  Be1  1  0.14  -0.0  0.34  1.0
  Be  Be2  1  0.41  0.0  0.59  1.0
  Ga  Ga3  1  0.33  0.04  0.63  1.0

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