data_NaCaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.88
_cell_angle_alpha   100.63
_cell_angle_beta   100.63
_cell_angle_gamma   38.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaGe2
_chemical_formula_sum   'Na1 Ca1 Ge2'
_cell_volume   95.94
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.33  0.0  0.88  1.0
  Ge  Ge1  1  0.59  0.0  0.31  1.0
  Ge  Ge2  1  0.07  0.0  0.46  1.0

data_NaCaGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.19
_cell_length_c   5.88
_cell_angle_alpha   100.63
_cell_angle_beta   90.0
_cell_angle_gamma   109.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaGe2
_chemical_formula_sum   'Na1 Ca1 Ge2'
_cell_volume   95.94
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.67  0.12  1.0
  Ge  Ge2  1  0.0  0.41  0.69  1.0
  Ge  Ge3  1  0.0  0.93  0.54  1.0

Na Ca Ge Ge