data_BeRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.84
_cell_angle_alpha   100.48
_cell_angle_beta   100.48
_cell_angle_gamma   39.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRe2As
_chemical_formula_sum   'Be1 Re2 As1'
_cell_volume   55.31
_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
  Be  Be1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.38  0.0  0.68  1.0
  Re  Re3  1  0.7  0.0  0.07  1.0
  As  As0  1  0.54  0.0  0.37  1.0

data_BeRe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.26
_cell_length_c   4.84
_cell_angle_alpha   100.48
_cell_angle_beta   90.0
_cell_angle_gamma   109.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRe2As
_chemical_formula_sum   'Be1 Re2 As1'
_cell_volume   55.31
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.3  0.93  1.0
  Re  Re2  1  0.0  0.62  0.32  1.0
  As  As3  1  0.0  0.46  0.63  1.0

Be Re Re As
Be Re Re As 0 2 - o o 1 3 o o o 2 3 o o o 