data_CaLa2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Ta
_chemical_formula_sum   'Ca1 La2 Ta1'
_cell_volume   123.16
_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  0.34  1.0
  La  La1  1  0.96  0.0  0.0  1.0
  La  La2  1  0.0  0.0  0.1  1.0
  Ta  Ta3  1  0.96  0.0  0.86  1.0

data_CaLa2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Ta
_chemical_formula_sum   'Ca1 La2 Ta1'
_cell_volume   123.16
_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  0.34  1.0
  La  La1  1  0.0  0.0  0.1  1.0
  La  La2  1  0.96  0.0  0.0  1.0
  Ta  Ta3  1  0.96  0.0  0.86  1.0

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