data_Ba2CaTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   152.04
_cell_angle_beta   130.52
_cell_angle_gamma   57.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaTa
_chemical_formula_sum   'Ba2 Ca1 Ta1'
_cell_volume   159.97
_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  0.0  0.0  0.8  1.0
  Ba  Ba1  1  0.85  0.0  0.39  1.0
  Ca  Ca2  1  0.0  0.0  0.41  1.0
  Ta  Ta3  1  0.0  0.21  0.27  1.0

data_Ba2CaTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   6.42
_cell_length_c   7.67
_cell_angle_alpha   114.74
_cell_angle_beta   103.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaTa
_chemical_formula_sum   'Ba2 Ca1 Ta1'
_cell_volume   159.97
_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  0.2  0.2  0.2  1.0
  Ba  Ba1  1  0.47  0.61  0.47  1.0
  Ca  Ca2  1  0.59  0.59  0.59  1.0
  Ta  Ta3  1  0.73  0.94  0.94  1.0

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