data_Ca2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaB
_chemical_formula_sum   'Ca2 Ga1 B1'
_cell_volume   99.59
_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  Ca1  1  0.93  0.0  0.37  1.0
  Ca  Ca2  1  0.93  0.0  0.21  1.0
  Ga  Ga3  1  0.0  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2GaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaB
_chemical_formula_sum   'Ca2 Ga1 B1'
_cell_volume   99.59
_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  0.93  0.0  0.21  1.0
  Ca  Ca1  1  0.93  0.0  0.37  1.0
  Ga  Ga2  1  0.0  0.0  0.79  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ca Ga B