data_MgZn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   146.91
_cell_angle_beta   132.26
_cell_angle_gamma   59.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Si
_chemical_formula_sum   'Mg1 Zn2 Si1'
_cell_volume   68.07
_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
  Zn  Zn2  1  0.58  0.0  0.62  1.0
  Zn  Zn3  1  0.0  0.24  0.19  1.0
  Si  Si1  1  0.0  0.0  0.81  1.0

data_MgZn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.48
_cell_length_c   5.54
_cell_angle_alpha   113.87
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Si
_chemical_formula_sum   'Mg1 Zn2 Si1'
_cell_volume   68.07
_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
  Zn  Zn1  1  0.81  0.05  0.05  1.0
  Zn  Zn2  1  0.95  0.38  0.95  1.0
  Si  Si3  1  0.19  0.19  0.19  1.0

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