data_MgGaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.82
_cell_angle_alpha   99.83
_cell_angle_beta   99.83
_cell_angle_gamma   33.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSi2
_chemical_formula_sum   'Mg1 Ga1 Si2'
_cell_volume   67.79
_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
  Ga  Ga0  1  0.43  0.0  0.37  1.0
  Si  Si2  1  0.06  0.0  0.24  1.0
  Si  Si3  1  0.81  0.0  0.5  1.0

data_MgGaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.82
_cell_length_c   5.08
_cell_angle_alpha   99.83
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSi2
_chemical_formula_sum   'Mg1 Ga1 Si2'
_cell_volume   67.79
_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
  Ga  Ga1  1  0.0  0.37  0.43  1.0
  Si  Si2  1  0.0  0.24  0.06  1.0
  Si  Si3  1  0.0  0.5  0.81  1.0

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