data_BaSc2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   148.72
_cell_angle_beta   127.13
_cell_angle_gamma   62.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ga
_chemical_formula_sum   'Ba1 Sc2 Ga1'
_cell_volume   113.77
_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  0.57  1.0
  Sc  Sc2  1  0.0  0.9  0.31  1.0
  Sc  Sc3  1  0.76  0.0  0.26  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaSc2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.81
_cell_length_c   6.52
_cell_angle_alpha   116.43
_cell_angle_beta   105.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ga
_chemical_formula_sum   'Ba1 Sc2 Ga1'
_cell_volume   113.77
_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  0.57  0.57  1.0
  Sc  Sc1  1  0.0  0.26  0.5  1.0
  Sc  Sc2  1  0.1  0.4  0.4  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

Ba Sc Sc Ga