data_BaRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   151.21
_cell_angle_beta   126.42
_cell_angle_gamma   61.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2As
_chemical_formula_sum   'Ba1 Re2 As1'
_cell_volume   80.4
_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  Ba1  1  0.0  0.0  0.09  1.0
  Re  Re2  1  0.0  0.68  0.98  1.0
  Re  Re3  1  0.48  0.0  0.11  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaRe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.35
_cell_length_c   5.94
_cell_angle_alpha   116.79
_cell_angle_beta   104.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2As
_chemical_formula_sum   'Ba1 Re2 As1'
_cell_volume   80.4
_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  0.09  0.09  1.0
  Re  Re1  1  0.0  0.11  0.64  1.0
  Re  Re2  1  0.32  0.3  0.3  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ba Re Re As