data_BeReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   140.99
_cell_angle_beta   125.77
_cell_angle_gamma   68.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeReAs2
_chemical_formula_sum   'Be1 Re1 As2'
_cell_volume   57.12
_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  Be2  1  0.0  0.0  0.89  1.0
  Re  Re3  1  0.0  0.21  0.84  1.0
  As  As0  1  0.0  0.0  0.07  1.0
  As  As1  1  0.62  0.0  0.19  1.0

data_BeReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.42
_cell_length_c   4.84
_cell_angle_alpha   117.12
_cell_angle_beta   109.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeReAs2
_chemical_formula_sum   'Be1 Re1 As2'
_cell_volume   57.12
_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  0.89  0.89  1.0
  Re  Re1  1  0.79  0.63  0.63  1.0
  As  As2  1  0.0  0.07  0.07  1.0
  As  As3  1  0.0  0.19  0.57  1.0

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