data_BaCaGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   35.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaGa2
_chemical_formula_sum   'Ba1 Ca1 Ga2'
_cell_volume   124.92
_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
  Ba  Ba0  1  0.23  0.0  0.92  1.0
  Ca  Ca1  1  0.0  0.0  0.16  1.0
  Ga  Ga2  1  0.23  0.0  0.42  1.0
  Ga  Ga3  1  0.0  0.0  0.93  1.0

data_BaCaGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.47
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   107.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaGa2
_chemical_formula_sum   'Ba1 Ca1 Ga2'
_cell_volume   124.92
_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
  Ba  Ba0  1  0.08  0.23  0.08  1.0
  Ca  Ca1  1  0.84  0.0  0.84  1.0
  Ga  Ga2  1  0.07  0.0  0.07  1.0
  Ga  Ga3  1  0.58  0.23  0.58  1.0

Ba Ca Ga Ga
Ba Ca Ga Ga 0 3 o o o 1 3 o o - 1 2 o o o 