data_ZnGe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   138.39
_cell_angle_beta   138.39
_cell_angle_gamma   60.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGe2As
_chemical_formula_sum   'Zn1 Ge2 As1'
_cell_volume   75.9
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.83  1.0
  Ge  Ge2  1  0.0  0.98  0.41  1.0
  As  As0  1  0.98  0.0  0.41  1.0

data_ZnGe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   120.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnGe2As
_chemical_formula_sum   'Zn2 Ge4 As2'
_cell_volume   151.8
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.08  0.5  0.57  1.0
  Ge  Ge2  2  0.17  0.0  0.17  1.0
  As  As3  2  0.08  0.5  0.57  1.0

Zn Ge Ge As
Zn Ge Ge As 0 1 o o - 2 3 - + o 