data_BaCaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   7.96
_cell_angle_alpha   156.73
_cell_angle_beta   152.27
_cell_angle_gamma   36.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaRe
_chemical_formula_sum   'Ba1 Ca1 Re1'
_cell_volume   92.72
_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  0.6  1.0
  Ca  Ca1  1  0.0  0.0  0.74  1.0
  Re  Re2  1  0.0  0.0  0.91  1.0

data_BaCaRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.82
_cell_length_c   7.96
_cell_angle_alpha   103.87
_cell_angle_beta   101.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaRe
_chemical_formula_sum   'Ba1 Ca1 Re1'
_cell_volume   92.72
_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  0.4  0.4  0.4  1.0
  Ca  Ca1  1  0.26  0.26  0.26  1.0
  Re  Re2  1  0.09  0.09  0.09  1.0

Ba Ca Re
Ba Ca Re 0 1 o o o 1 2 o o o 