data_Mg2GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   18.85
_cell_angle_beta   18.85
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2GaAs
_chemical_formula_sum   'Mg2 Ga1 As1'
_cell_volume   82.16
_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  Mg2  1  0.0  0.0  0.07  1.0
  Mg  Mg3  1  0.0  0.0  0.98  1.0
  Ga  Ga1  1  0.0  0.0  0.4  1.0
  As  As0  1  0.0  0.0  0.22  1.0

data_Mg2GaAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   3.16
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2GaAs
_chemical_formula_sum   'Mg4 Ga2 As2'
_cell_volume   164.32
_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
  Mg  Mg0  2  0.0  0.0  0.02  1.0
  Mg  Mg1  2  0.0  0.0  0.93  1.0
  Ga  Ga2  2  0.0  0.0  0.6  1.0
  As  As3  2  0.0  0.0  0.78  1.0

Mg Mg Ga As