data_MgZr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.12
_cell_length_b   10.12
_cell_length_c   10.12
_cell_angle_alpha   17.59
_cell_angle_beta   17.59
_cell_angle_gamma   17.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Si
_chemical_formula_sum   'Mg1 Zr2 Si1'
_cell_volume   82.72
_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
  Zr  Zr2  1  0.0  0.0  0.63  1.0
  Zr  Zr3  1  0.0  0.0  0.27  1.0
  Si  Si1  1  0.0  0.0  0.95  1.0

data_MgZr2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.1
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZr2Si
_chemical_formula_sum   'Mg2 Zr4 Si2'
_cell_volume   165.44
_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
  Zr  Zr1  2  -0.0  0.0  0.73  1.0
  Zr  Zr2  2  -0.0  0.0  0.37  1.0
  Si  Si3  2  -0.0  0.0  0.05  1.0

Mg Zr Zr Si
Mg Zr Zr Si 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o - 