data_Mg2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   142.89
_cell_angle_beta   142.89
_cell_angle_gamma   53.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbSe
_chemical_formula_sum   'Mg2 Sb1 Se1'
_cell_volume   93.41
_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  0.03  0.84  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.03  0.0  0.84  1.0
  Se  Se3  1  0.0  0.0  0.69  1.0

data_Mg2SbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.37
_cell_angle_alpha   108.56
_cell_angle_beta   108.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbSe
_chemical_formula_sum   'Mg2 Sb1 Se1'
_cell_volume   93.41
_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
  Mg  Mg1  1  0.82  0.84  0.82  1.0
  Sb  Sb2  1  0.84  0.82  0.82  1.0
  Se  Se3  1  0.69  0.69  0.69  1.0

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