data_Ba2MgRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   150.05
_cell_angle_beta   131.01
_cell_angle_gamma   58.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgRe
_chemical_formula_sum   'Ba2 Mg1 Re1'
_cell_volume   131.39
_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  0.7  1.0
  Ba  Ba1  1  0.82  0.0  0.17  1.0
  Mg  Mg2  1  0.0  0.0  0.92  1.0
  Re  Re3  1  0.0  0.93  0.84  1.0

data_Ba2MgRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.85
_cell_length_c   7.06
_cell_angle_alpha   114.49
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgRe
_chemical_formula_sum   'Ba2 Mg1 Re1'
_cell_volume   131.39
_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  0.17  0.35  1.0
  Ba  Ba1  1  0.0  0.7  0.7  1.0
  Mg  Mg2  1  0.0  0.92  0.92  1.0
  Re  Re3  1  0.07  0.91  0.91  1.0

Ba Ba Mg Re
Ba Ba Mg Re 0 3 o - o 0 2 o o o 0 1 - o o 1 3 + - - 1 2 + o - 2 3 o - o 