data_Ca2YGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   132.82
_cell_angle_beta   132.82
_cell_angle_gamma   68.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YGe
_chemical_formula_sum   'Ca2 Y1 Ge1'
_cell_volume   112.91
_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
  Ca  Ca1  1  0.39  0.0  0.46  1.0
  Y  Y3  1  0.0  0.39  0.46  1.0
  Ge  Ge2  1  0.0  0.0  0.93  1.0

data_Ca2YGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.98
_cell_angle_alpha   113.59
_cell_angle_beta   113.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YGe
_chemical_formula_sum   'Ca2 Y1 Ge1'
_cell_volume   112.91
_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
  Ca  Ca1  1  0.54  0.0  0.93  1.0
  Y  Y2  1  0.93  0.39  0.93  1.0
  Ge  Ge3  1  0.07  0.0  0.07  1.0

Ca Ca Y Ge