data_MgGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSe2
_chemical_formula_sum   'Mg1 Ga1 Se2'
_cell_volume   85.95
_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  0.66  1.0
  Se  Se2  1  0.16  0.0  0.68  1.0
  Se  Se3  1  0.16  0.0  0.64  1.0

data_MgGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSe2
_chemical_formula_sum   'Mg1 Ga1 Se2'
_cell_volume   85.95
_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  0.0  0.66  1.0
  Se  Se2  1  0.16  0.0  0.64  1.0
  Se  Se3  1  0.16  0.0  0.68  1.0

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