data_BaGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   98.69
_cell_angle_beta   98.69
_cell_angle_gamma   134.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa4
_chemical_formula_sum   'Ba1 Ga4'
_cell_volume   127.11
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.35  0.29  0.0  1.0
  Ga  Ga2  1  0.29  0.17  0.0  1.0
  Ga  Ga3  1  0.41  0.47  0.25  1.0
  Ga  Ga4  1  0.47  0.59  0.25  1.0

data_BaGa4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   81.31
_cell_angle_beta   67.12
_cell_angle_gamma   67.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa4
_chemical_formula_sum   'Ba1 Ga4'
_cell_volume   127.11
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.17  0.12  0.0  1.0
  Ga  Ga2  1  0.29  0.06  0.0  1.0
  Ga  Ga3  1  0.47  0.94  0.75  1.0
  Ga  Ga4  1  0.59  0.88  0.75  1.0

Ba Ga Ga Ga Ga
Ba Ga Ga Ga Ga 0 2 o o o 1 2 o o o 3 4 o o o 