data_MgGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSe2
_chemical_formula_sum   'Mg1 Ga1 Se2'
_cell_volume   83.51
_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  0.0  0.0  0.53  1.0
  Se  Se2  1  0.72  0.72  0.63  1.0
  Se  Se3  1  0.72  0.72  0.43  1.0

data_MgGaSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgGaSe2
_chemical_formula_sum   'Mg2 Ga2 Se4'
_cell_volume   167.01
_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  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.53  1.0
  Se  Se2  2  0.22  0.5  0.43  1.0
  Se  Se3  2  0.22  0.5  0.63  1.0

Mg Ga Se Se
Mg Ga Se Se 0 2 - - - 0 2 - o - 0 2 o - - 0 3 - - o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 - - o 1 2 - - o 2 3 o o o 