data_SrMg2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Ga
_chemical_formula_sum   'Sr1 Mg2 Ga1'
_cell_volume   108.39
_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
  Sr  Sr3  1  0.0  0.0  0.79  1.0
  Mg  Mg1  1  0.38  0.0  0.39  1.0
  Mg  Mg2  1  0.0  0.38  0.39  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_SrMg2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   125.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrMg2Ga
_chemical_formula_sum   'Sr2 Mg4 Ga2'
_cell_volume   216.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  2  0.0  0.0  0.79  1.0
  Mg  Mg1  4  0.31  0.31  0.02  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

Sr Mg Mg Ga
Sr Mg Mg Ga 0 3 o o + 1 3 o o o 2 3 o o o 