data_CaGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.2
_cell_angle_alpha   105.91
_cell_angle_beta   105.91
_cell_angle_gamma   43.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe3
_chemical_formula_sum   'Ca1 Ge3'
_cell_volume   88.14
_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
  Ge  Ge1  1  0.94  0.0  0.48  1.0
  Ge  Ge2  1  0.68  0.0  0.64  1.0
  Ge  Ge3  1  0.19  0.0  0.33  1.0

data_CaGe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   5.07
_cell_length_c   5.2
_cell_angle_alpha   105.91
_cell_angle_beta   90.0
_cell_angle_gamma   111.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe3
_chemical_formula_sum   'Ca1 Ge3'
_cell_volume   88.14
_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
  Ge  Ge1  1  0.0  0.06  0.52  1.0
  Ge  Ge2  1  0.0  0.32  0.36  1.0
  Ge  Ge3  1  0.0  0.81  0.67  1.0

Ca Ge Ge Ge