data_MgIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   133.58
_cell_angle_beta   133.58
_cell_angle_gamma   67.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIn2Si
_chemical_formula_sum   'Mg1 In2 Si1'
_cell_volume   88.78
_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
  In  In0  1  0.0  0.19  0.31  1.0
  In  In1  1  0.19  0.0  0.31  1.0
  Si  Si3  1  0.0  0.0  0.62  1.0

data_MgIn2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   123.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgIn2Si
_chemical_formula_sum   'Mg2 In4 Si2'
_cell_volume   177.56
_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  4  0.4  0.4  0.12  1.0
  Si  Si2  2  0.0  0.0  0.62  1.0

Mg In In Si