data_Ca2NbGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.59
_cell_angle_alpha   110.49
_cell_angle_beta   110.49
_cell_angle_gamma   30.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbGa
_chemical_formula_sum   'Ca2 Nb1 Ga1'
_cell_volume   100.15
_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  0.09  0.0  0.24  1.0
  Ca  Ca1  1  0.2  0.0  0.56  1.0
  Nb  Nb3  1  0.89  0.0  0.29  1.0
  Ga  Ga2  1  0.54  0.0  0.73  1.0

data_Ca2NbGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.59
_cell_length_c   6.14
_cell_angle_alpha   110.49
_cell_angle_beta   105.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbGa
_chemical_formula_sum   'Ca2 Nb1 Ga1'
_cell_volume   100.15
_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  0.0  0.24  0.09  1.0
  Ca  Ca1  1  0.0  0.56  0.2  1.0
  Nb  Nb2  1  0.0  0.29  0.89  1.0
  Ga  Ga3  1  0.0  0.73  0.54  1.0

Ca Ca Nb Ga