data_CaMg2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   3.27
_cell_angle_alpha   103.66
_cell_angle_beta   103.66
_cell_angle_gamma   121.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Sn
_chemical_formula_sum   'Ca1 Mg2 Sn1'
_cell_volume   106.53
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.81  0.89  0.43  1.0
  Mg  Mg2  1  0.81  0.11  0.43  1.0
  Sn  Sn3  1  0.22  0.0  0.0  1.0

data_CaMg2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.63
_cell_length_c   6.62
_cell_angle_alpha   114.77
_cell_angle_beta   103.66
_cell_angle_gamma   91.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Sn
_chemical_formula_sum   'Ca1 Mg2 Sn1'
_cell_volume   106.53
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.32  0.89  0.71  1.0
  Mg  Mg2  1  0.54  0.11  0.92  1.0
  Sn  Sn3  1  0.0  0.0  0.22  1.0

Ca Mg Mg Sn