data_CaTa2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   136.46
_cell_angle_beta   136.46
_cell_angle_gamma   63.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Ge
_chemical_formula_sum   'Ca1 Ta2 Ge1'
_cell_volume   79.64
_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
  Ta  Ta2  1  0.0  0.05  0.36  1.0
  Ta  Ta3  1  0.05  0.0  0.36  1.0
  Ge  Ge1  1  0.0  0.0  0.72  1.0

data_CaTa2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   121.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTa2Ge
_chemical_formula_sum   'Ca2 Ta4 Ge2'
_cell_volume   159.28
_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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.47  0.47  0.3  1.0
  Ge  Ge2  2  0.0  0.0  0.72  1.0

Ca Ta Ta Ge