data_Sn2GeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   120.88
_cell_angle_beta   120.88
_cell_angle_gamma   88.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeAs2
_chemical_formula_sum   'Sn2 Ge1 As2'
_cell_volume   125.41
_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
  Sn  Sn3  1  0.0  0.78  0.02  1.0
  Sn  Sn4  1  0.78  0.0  0.02  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.33  1.0
  As  As1  1  0.0  0.0  0.76  1.0

data_Sn2GeAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   134.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2GeAs2
_chemical_formula_sum   'Sn4 Ge2 As4'
_cell_volume   250.82
_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
  Sn  Sn0  4  0.37  0.39  0.76  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.17  0.5  0.67  1.0
  As  As3  2  0.24  0.0  0.24  1.0

Sn Sn Ge As As
Sn Sn Ge As As 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 2 4 o o - 