data_Mg2InSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.68
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   103.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2InSe
_chemical_formula_sum   'Mg2 In1 Se1'
_cell_volume   94.77
_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  0.36  0.84  0.15  1.0
  Mg  Mg2  1  0.74  0.84  0.64  1.0
  In  In0  1  0.05  0.0  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mg2InSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.79
_cell_length_c   6.99
_cell_angle_alpha   103.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2InSe
_chemical_formula_sum   'Mg2 In1 Se1'
_cell_volume   94.77
_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  0.16  0.26  0.36  1.0
  Mg  Mg1  1  0.16  0.64  0.85  1.0
  In  In2  1  0.0  0.95  0.61  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mg Mg In Se
Mg Mg In Se 0 3 o + o 0 2 + + o 0 2 o + o 1 2 o + o 1 2 + + o 1 3 + + + 2 3 o o o 