data_CaTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.04
_cell_angle_alpha   92.05
_cell_angle_beta   92.05
_cell_angle_gamma   31.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa3
_chemical_formula_sum   'Ca1 Ta3'
_cell_volume   84.16
_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  Ta1  1  0.84  0.0  0.02  1.0
  Ta  Ta2  1  0.26  0.0  0.29  1.0
  Ta  Ta3  1  0.43  0.0  0.74  1.0

data_CaTa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.15
_cell_length_c   6.04
_cell_angle_alpha   92.05
_cell_angle_beta   90.0
_cell_angle_gamma   105.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa3
_chemical_formula_sum   'Ca1 Ta3'
_cell_volume   84.16
_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  Ta1  1  0.0  0.16  0.98  1.0
  Ta  Ta2  1  0.0  0.57  0.26  1.0
  Ta  Ta3  1  0.0  0.74  0.71  1.0

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