data_Mg2ZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03
_cell_length_b   10.03
_cell_length_c   10.03
_cell_angle_alpha   17.65
_cell_angle_beta   17.65
_cell_angle_gamma   17.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrSi
_chemical_formula_sum   'Mg2 Zr1 Si1'
_cell_volume   80.9
_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  0.63  1.0
  Mg  Mg1  1  0.0  0.0  0.98  1.0
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Mg2ZrSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ZrSi
_chemical_formula_sum   'Mg4 Zr2 Si2'
_cell_volume   161.81
_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  0.02  1.0
  Mg  Mg1  2  0.0  0.0  0.37  1.0
  Zr  Zr2  2  0.0  0.0  0.2  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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