data_CaYTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   149.64
_cell_angle_beta   135.01
_cell_angle_gamma   55.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTa
_chemical_formula_sum   'Ca1 Y1 Ta1'
_cell_volume   80.88
_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  0.75  1.0
  Y  Y2  1  0.0  0.0  0.47  1.0
  Ta  Ta1  1  0.0  0.0  0.42  1.0

data_CaYTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.67
_cell_length_c   6.11
_cell_angle_alpha   112.5
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTa
_chemical_formula_sum   'Ca1 Y1 Ta1'
_cell_volume   80.88
_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  0.75  0.75  1.0
  Y  Y1  1  0.0  0.47  0.47  1.0
  Ta  Ta2  1  0.0  0.42  0.42  1.0

Ca Y Ta