data_NiGe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGe2As
_chemical_formula_sum   'Ni1 Ge2 As1'
_cell_volume   64.69
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.49  0.49  0.83  1.0
  Ge  Ge2  1  0.49  0.49  0.49  1.0
  As  As0  1  0.0  0.0  0.66  1.0

data_NiGe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiGe2As
_chemical_formula_sum   'Ni2 Ge4 As2'
_cell_volume   129.39
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.49  0.0  0.49  1.0
  Ge  Ge2  2  0.49  0.0  0.83  1.0
  As  As3  2  0.0  0.0  0.66  1.0

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