data_MgInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   32.94
_cell_angle_beta   32.94
_cell_angle_gamma   32.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgInSe2
_chemical_formula_sum   'Mg1 In1 Se2'
_cell_volume   94.28
_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
  In  In0  1  0.0  0.0  0.07  1.0
  Se  Se2  1  0.0  0.0  0.19  1.0
  Se  Se3  1  0.0  0.0  0.95  1.0

data_MgInSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.98
_cell_length_b   4.03
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgInSe2
_chemical_formula_sum   'Mg2 In2 Se4'
_cell_volume   188.56
_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
  In  In1  2  0.0  0.0  0.93  1.0
  Se  Se2  2  0.0  0.0  0.05  1.0
  Se  Se3  2  0.0  0.0  0.81  1.0

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