data_Ba2CaTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   4.18
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaTa
_chemical_formula_sum   'Ba2 Ca1 Ta1'
_cell_volume   155.7
_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
  Ba  Ba0  1  0.79  0.09  0.05  1.0
  Ba  Ba1  1  0.82  0.09  0.96  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.94  0.0  0.01  1.0

data_Ba2CaTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.18
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaTa
_chemical_formula_sum   'Ba2 Ca1 Ta1'
_cell_volume   155.7
_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
  Ba  Ba0  1  0.79  0.09  0.05  1.0
  Ba  Ba1  1  0.82  0.09  0.96  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.94  0.0  0.01  1.0

Ba Ba Ca Ta