data_Mg3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   145.15
_cell_angle_beta   129.75
_cell_angle_gamma   62.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3In
_chemical_formula_sum   'Mg3 In1'
_cell_volume   93.09
_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  0.79  0.0  0.57  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.54  0.55  1.0
  In  In0  1  0.0  0.0  0.11  1.0

data_Mg3In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.08
_cell_length_c   5.98
_cell_angle_alpha   115.12
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3In
_chemical_formula_sum   'Mg3 In1'
_cell_volume   93.09
_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  0.0  0.57  0.77  1.0
  Mg  Mg2  1  0.46  0.01  0.01  1.0
  In  In3  1  0.0  0.11  0.11  1.0

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