data_MgAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAu2Se
_chemical_formula_sum   'Mg1 Au2 Se1'
_cell_volume   78.16
_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  0.0  1.0
  Au  Au0  1  0.95  0.0  0.57  1.0
  Au  Au1  1  0.0  0.95  0.57  1.0
  Se  Se3  1  0.95  0.95  0.0  1.0

data_MgAu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgAu2Se
_chemical_formula_sum   'Mg2 Au4 Se2'
_cell_volume   156.32
_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  0.0  1.0
  Au  Au1  4  0.47  0.47  0.57  1.0
  Se  Se2  2  0.45  0.5  0.0  1.0

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