data_Ca3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   11.87
_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   'Ca3 Ta1'
_cell_volume   121.91
_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  1.0  0.99  0.49  1.0
  Ca  Ca1  1  1.0  0.99  0.38  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.93  1.0

data_Ca3Ta
_symmetry_space_group_name_H-M   P6mm
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   183
_chemical_formula_structural   Ca3Ta
_chemical_formula_sum   'Ca3 Ta1'
_cell_volume   121.91
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x-y, x, z'
  3  '-y, x-y, z'
  4  '-x, -y, z'
  5  '-x+y, -x, z'
  6  'y, -x+y, z'
  7  'y, x, z'
  8  'x, x-y, z'
  9  'x-y, -y, z'
  10  '-y, -x, z'
  11  '-x, -x+y, z'
  12  '-x+y, 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
  Ca  Ca1  1  0.0  0.0  0.38  1.0
  Ca  Ca2  1  0.0  0.0  0.49  1.0
  Ta  Ta3  1  0.0  0.0  0.93  1.0

Ca Ca Ca Ta
Ca Ca Ca Ta 0 1 o o o 2 3 o o - 