data_MgZrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSn2
_chemical_formula_sum   'Mg1 Zr1 Sn2'
_cell_volume   92.6
_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  Zr3  1  0.0  0.0  0.19  1.0
  Sn  Sn1  1  0.91  0.91  0.62  1.0
  Sn  Sn2  1  0.91  0.91  0.75  1.0

data_MgZrSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZrSn2
_chemical_formula_sum   'Mg2 Zr2 Sn4'
_cell_volume   185.2
_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  0.19  1.0
  Sn  Sn2  2  0.41  0.5  0.62  1.0
  Sn  Sn3  2  0.41  0.5  0.75  1.0

Mg Zr Sn Sn
Mg Zr Sn Sn 0 1 o o o 2 3 o o o 