data_Ca5Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ta
_chemical_formula_sum   'Ca5 Ta1'
_cell_volume   206.41
_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  0.39  0.0  0.95  1.0
  Ca  Ca1  1  0.98  0.7  0.95  1.0
  Ca  Ca2  1  0.81  0.8  0.95  1.0
  Ca  Ca3  1  0.18  0.83  0.0  1.0
  Ca  Ca4  1  0.0  0.67  0.0  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0

data_Ca5Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ta
_chemical_formula_sum   'Ca5 Ta1'
_cell_volume   206.41
_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  0.18  0.83  1.0
  Ca  Ca1  1  -0.0  0.0  0.67  1.0
  Ca  Ca2  1  0.95  0.39  0.0  1.0
  Ca  Ca3  1  0.95  0.81  0.8  1.0
  Ca  Ca4  1  0.95  0.98  0.7  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ca Ta
Ca Ca Ca Ca Ca Ta 0 3 o - + 1 4 + o + 1 2 o o o 1 3 + o + 2 5 + + + 3 4 o o o 