data_BeNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi2Ge
_chemical_formula_sum   'Be1 Ni2 Ge1'
_cell_volume   46.11
_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
  Be  Be0  1  0.0  0.0  0.81  1.0
  Ni  Ni2  1  0.0  0.0  0.8  1.0
  Ni  Ni3  1  0.8  0.0  1.0  1.0
  Ge  Ge1  1  0.8  0.0  0.72  1.0

data_BeNi2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeNi2Ge
_chemical_formula_sum   'Be1 Ni2 Ge1'
_cell_volume   46.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Be  Be0  1  0.0  0.0  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.8  1.0
  Ni  Ni2  1  0.8  0.0  1.0  1.0
  Ge  Ge3  1  0.8  0.0  0.72  1.0

Be Ni Ni Ge
Be Ni Ni Ge 0 1 o o o 0 2 - o o 0 3 - o o 1 2 - o o 1 3 - o o 