data_MgNb2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.18
_cell_angle_alpha   99.4
_cell_angle_beta   99.4
_cell_angle_gamma   33.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ga
_chemical_formula_sum   'Mg1 Nb2 Ga1'
_cell_volume   76.47
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.29  0.0  0.28  1.0
  Nb  Nb3  1  0.83  0.0  0.83  1.0
  Ga  Ga0  1  0.56  0.0  0.55  1.0

data_MgNb2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.18
_cell_length_c   5.22
_cell_angle_alpha   99.4
_cell_angle_beta   106.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ga
_chemical_formula_sum   'Mg1 Nb2 Ga1'
_cell_volume   76.47
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.28  0.29  1.0
  Nb  Nb2  1  0.0  0.83  0.83  1.0
  Ga  Ga3  1  0.0  0.55  0.56  1.0

Mg Nb Nb Ga
Mg Nb Nb Ga 0 2 - o - 0 1 o o o 1 3 o o o 2 3 o o o 