data_Ca2VGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VGe
_chemical_formula_sum   'Ca2 V1 Ge1'
_cell_volume   95.42
_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
  Ca  Ca0  1  0.71  0.73  0.02  1.0
  Ca  Ca1  1  0.71  0.27  0.02  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.42  0.0  0.0  1.0

data_Ca2VGe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.04
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2VGe
_chemical_formula_sum   'Ca2 V1 Ge1'
_cell_volume   95.43
_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
  Ca  Ca0  2  0.02  0.27  0.71  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.42  1.0

Ca Ca V Ge
Ca Ca V Ge 0 3 o + o 0 1 o o o 0 2 + + o 1 3 o o o 1 2 + o o 2 3 o o o 