data_BaCa2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   3.58
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   109.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Ta
_chemical_formula_sum   'Ba1 Ca2 Ta1'
_cell_volume   131.45
_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  0.95  0.79  0.97  1.0
  Ca  Ca1  1  0.09  0.79  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.04  0.0  0.97  1.0

data_BaCa2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.18
_cell_length_c   6.31
_cell_angle_alpha   109.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Ta
_chemical_formula_sum   'Ba1 Ca2 Ta1'
_cell_volume   131.45
_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  0.21  0.05  0.03  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.21  0.91  0.0  1.0
  Ta  Ta3  1  0.0  0.96  0.03  1.0

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