data_BaTa2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.97
_cell_angle_alpha   106.21
_cell_angle_beta   106.21
_cell_angle_gamma   56.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Cr
_chemical_formula_sum   'Ba1 Ta2 Cr1'
_cell_volume   104.09
_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  0.74  0.0  0.31  1.0
  Ta  Ta2  1  0.45  0.0  0.93  1.0
  Ta  Ta3  1  0.03  0.0  0.68  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0

data_BaTa2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.35
_cell_length_c   6.97
_cell_angle_alpha   106.21
_cell_angle_beta   90.0
_cell_angle_gamma   118.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Cr
_chemical_formula_sum   'Ba1 Ta2 Cr1'
_cell_volume   104.09
_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  0.26  0.69  1.0
  Ta  Ta1  1  0.0  0.55  0.07  1.0
  Ta  Ta2  1  0.0  0.97  0.32  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

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