data_Ca3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ta
_chemical_formula_sum   'Ca6 Ta2'
_cell_volume   252.54
_cell_formula_units_Z   2
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  0.57  0.03  0.43  1.0
  Ca  Ca1  1  0.0  0.16  0.28  1.0
  Ca  Ca2  1  0.28  0.08  0.43  1.0
  Ca  Ca3  1  0.29  0.11  0.28  1.0
  Ca  Ca4  1  0.71  0.11  0.28  1.0
  Ca  Ca5  1  0.87  0.08  0.43  1.0
  Ta  Ta6  1  0.0  0.12  0.43  1.0
  Ta  Ta7  1  0.57  0.06  0.28  1.0

data_Ca3Ta
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.71
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Ta
_chemical_formula_sum   'Ca6 Ta2'
_cell_volume   252.54
_cell_formula_units_Z   2
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  2  0.07  0.58  0.98  1.0
  Ca  Ca1  2  0.07  0.29  0.94  1.0
  Ca  Ca2  2  0.07  0.99  0.98  1.0
  Ta  Ta3  2  0.07  0.71  0.03  1.0

Ca Ca Ca Ca Ca Ca Ta Ta
Ca Ca Ca Ca Ca Ca Ta Ta 0 7 o o o 1 6 o o o 2 3 o o o 4 7 o o o 5 6 + o o 