data_CaReGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.74
_cell_angle_alpha   104.18
_cell_angle_beta   104.18
_cell_angle_gamma   45.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReGe2
_chemical_formula_sum   'Ca1 Re1 Ge2'
_cell_volume   79.52
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.36  0.0  0.77  1.0
  Ge  Ge1  1  0.83  0.0  0.82  1.0
  Ge  Ge2  1  0.9  0.0  0.71  1.0

data_CaReGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.48
_cell_length_c   5.74
_cell_angle_alpha   104.18
_cell_angle_beta   90.0
_cell_angle_gamma   112.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReGe2
_chemical_formula_sum   'Ca1 Re1 Ge2'
_cell_volume   79.52
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.64  0.23  1.0
  Ge  Ge2  1  0.0  0.1  0.29  1.0
  Ge  Ge3  1  0.0  0.17  0.18  1.0

Ca Re Ge Ge