data_BaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba4 Cr12'
_cell_volume   310.82
_cell_formula_units_Z   4
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  0.78  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.45  0.99  0.67  1.0
  Ba  Ba3  1  0.0  0.98  0.89  1.0
  Cr  Cr4  1  0.28  0.98  0.78  1.0
  Cr  Cr5  1  0.28  0.98  0.0  1.0
  Cr  Cr6  1  0.72  0.98  0.78  1.0
  Cr  Cr7  1  0.45  0.0  0.78  1.0
  Cr  Cr8  1  0.45  0.0  0.0  1.0
  Cr  Cr9  1  0.72  0.98  0.0  1.0
  Cr  Cr10  1  0.1  0.61  0.67  1.0
  Cr  Cr11  1  0.35  0.36  0.89  1.0
  Cr  Cr12  1  0.9  0.61  0.67  1.0
  Cr  Cr13  1  0.0  0.71  0.67  1.0
  Cr  Cr14  1  0.45  0.26  0.89  1.0
  Cr  Cr15  1  0.54  0.36  0.89  1.0

data_BaCr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba4 Cr12'
_cell_volume   310.82
_cell_formula_units_Z   4
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  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.78  1.0
  Ba  Ba2  1  0.0  0.98  0.89  1.0
  Ba  Ba3  1  0.45  0.99  0.67  1.0
  Cr  Cr4  1  0.0  0.71  0.67  1.0
  Cr  Cr5  1  0.1  0.61  0.67  1.0
  Cr  Cr6  1  0.28  0.98  -0.0  1.0
  Cr  Cr7  1  0.28  0.98  0.78  1.0
  Cr  Cr8  1  0.35  0.36  0.89  1.0
  Cr  Cr9  1  0.45  0.0  -0.0  1.0
  Cr  Cr10  1  0.45  0.0  0.78  1.0
  Cr  Cr11  1  0.45  0.26  0.89  1.0
  Cr  Cr12  1  0.54  0.36  0.89  1.0
  Cr  Cr13  1  0.72  0.98  -0.0  1.0
  Cr  Cr14  1  0.72  0.98  0.78  1.0
  Cr  Cr15  1  0.9  0.61  0.67  1.0

Ba Ba Ba Ba Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr