data_MgSn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   136.46
_cell_angle_beta   125.21
_cell_angle_gamma   72.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Mo
_chemical_formula_sum   'Mg1 Sn2 Mo1'
_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  0.0  1.0
  Sn  Sn2  1  0.96  0.0  0.14  1.0
  Sn  Sn3  1  0.0  0.43  0.11  1.0
  Mo  Mo1  1  0.0  0.0  0.26  1.0

data_MgSn2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.86
_cell_length_c   5.28
_cell_angle_alpha   117.39
_cell_angle_beta   111.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Mo
_chemical_formula_sum   'Mg1 Sn2 Mo1'
_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  0.0  1.0
  Sn  Sn1  1  0.0  0.14  0.19  1.0
  Sn  Sn2  1  0.57  0.69  0.69  1.0
  Mo  Mo3  1  0.0  0.26  0.26  1.0

Mg Sn Sn Mo
Mg Sn Sn Mo 0 1 - o o 0 2 o o o 1 3 + o o 