data_Ca2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   121.54
_cell_angle_beta   121.54
_cell_angle_gamma   87.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuGe
_chemical_formula_sum   'Ca2 Cu1 Ge1'
_cell_volume   92.06
_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  0.5  0.85  1.0
  Ca  Ca1  1  0.5  0.0  0.85  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.7  1.0

data_Ca2CuGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   133.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2CuGe
_chemical_formula_sum   'Ca4 Cu2 Ge2'
_cell_volume   184.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.4  0.25  0.65  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.3  0.0  0.3  1.0

Ca Ca Cu Ge
Ca Ca Cu Ge 0 2 o + + 0 3 o o o 1 3 o o o 1 2 + o + 2 3 o o - 