data_BaCaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   7.57
_cell_angle_alpha   149.84
_cell_angle_beta   149.84
_cell_angle_gamma   43.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaGe
_chemical_formula_sum   'Ba1 Ca1 Ge1'
_cell_volume   109.09
_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
  Ba  Ba0  1  0.0  0.0  0.49  1.0
  Ca  Ca1  1  0.0  0.0  0.01  1.0
  Ge  Ge2  1  0.0  0.0  0.57  1.0

data_BaCaGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   111.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaGe
_chemical_formula_sum   'Ba2 Ca2 Ge2'
_cell_volume   218.18
_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
  Ba  Ba0  2  0.49  0.0  0.49  1.0
  Ca  Ca1  2  0.01  0.0  0.01  1.0
  Ge  Ge2  2  0.07  0.5  0.57  1.0

Ba Ca Ge
Ba Ca Ge 0 2 o o o 0 1 o o + 0 1 o o o 1 2 o + o 1 2 + o o 1 2 o o - 1 2 o o o 1 1 + o + 1 1 o + + 