data_CaLaTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   5.32
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   94.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTa2
_chemical_formula_sum   'Ca1 La1 Ta2'
_cell_volume   94.88
_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  0.0  1.0
  La  La1  1  0.75  0.0  0.01  1.0
  Ta  Ta2  1  0.2  0.66  0.53  1.0
  Ta  Ta3  1  0.27  0.66  0.49  1.0

data_CaLaTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.32
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   94.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTa2
_chemical_formula_sum   'Ca1 La1 Ta2'
_cell_volume   94.88
_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  0.0  1.0
  La  La1  1  0.75  0.0  0.01  1.0
  Ta  Ta2  1  0.2  0.66  0.53  1.0
  Ta  Ta3  1  0.27  0.66  0.49  1.0

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