data_Mg2SnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.84
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SnAs
_chemical_formula_sum   'Mg2 Sn1 As1'
_cell_volume   87.31
_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  Mg1  1  0.72  0.92  0.49  1.0
  Mg  Mg2  1  0.72  0.92  0.12  1.0
  Sn  Sn3  1  0.0  0.0  0.31  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Mg2SnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.84
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SnAs
_chemical_formula_sum   'Mg2 Sn1 As1'
_cell_volume   87.31
_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  0.72  0.92  0.12  1.0
  Mg  Mg1  1  0.72  0.92  0.49  1.0
  Sn  Sn2  1  0.0  0.0  0.31  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Mg Mg Sn As
Mg Mg Sn As 0 2 + + o 1 3 + + o 1 2 + + o 