data_SnGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.26
_cell_angle_alpha   109.24
_cell_angle_beta   109.24
_cell_angle_gamma   40.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGeAs2
_chemical_formula_sum   'Sn1 Ge1 As2'
_cell_volume   90.13
_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  0.05  0.0  0.1  1.0
  Ge  Ge2  1  0.13  0.0  0.84  1.0
  As  As0  1  0.11  0.0  0.62  1.0
  As  As1  1  0.06  0.0  0.75  1.0

data_SnGeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.26
_cell_length_c   5.32
_cell_angle_alpha   109.24
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGeAs2
_chemical_formula_sum   'Sn1 Ge1 As2'
_cell_volume   90.13
_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  Sn0  1  0.0  0.1  0.05  1.0
  Ge  Ge1  1  0.0  0.84  0.13  1.0
  As  As2  1  0.0  0.62  0.11  1.0
  As  As3  1  0.0  0.75  0.06  1.0

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