data_ZrSc2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ge
_chemical_formula_sum   'Zr1 Sc2 Ge1'
_cell_volume   85.15
_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
  Zr  Zr3  1  0.0  0.0  0.83  1.0
  Sc  Sc1  1  0.34  0.0  0.69  1.0
  Sc  Sc2  1  0.34  0.0  0.97  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_ZrSc2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrSc2Ge
_chemical_formula_sum   'Zr1 Sc2 Ge1'
_cell_volume   85.16
_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
  Zr  Zr0  1  0.0  0.0  0.83  1.0
  Sc  Sc1  1  0.34  0.0  0.69  1.0
  Sc  Sc2  1  0.34  0.0  0.97  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Zr Sc Sc Ge
Zr Sc Sc Ge 0 1 o o o 0 3 o o + 0 2 o o o 2 3 o o + 