data_CaGe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2Cl
_chemical_formula_sum   'Ca1 Ge2 Cl1'
_cell_volume   99.61
_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  0.37  0.0  0.3  1.0
  Ge  Ge2  1  0.37  0.0  0.97  1.0
  Ge  Ge3  1  0.0  0.0  0.5  1.0
  Cl  Cl1  1  0.0  0.0  0.82  1.0

data_CaGe2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaGe2Cl
_chemical_formula_sum   'Ca1 Ge2 Cl1'
_cell_volume   99.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.37  0.0  0.3  1.0
  Ge  Ge1  1  0.0  0.0  0.5  1.0
  Ge  Ge2  1  0.37  0.0  0.97  1.0
  Cl  Cl3  1  0.0  0.0  0.82  1.0

Ca Ge Ge Cl
Ca Ge Ge Cl 0 2 o o o 1 3 o o o 