data_BeFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   137.63
_cell_angle_beta   137.63
_cell_angle_gamma   61.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeAs2
_chemical_formula_sum   'Be1 Fe1 As2'
_cell_volume   53.76
_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  0.0  1.0
  Fe  Fe3  1  0.78  0.0  0.12  1.0
  As  As0  1  0.0  0.0  0.24  1.0
  As  As1  1  0.0  0.78  0.12  1.0

data_BeFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   4.93
_cell_angle_alpha   111.18
_cell_angle_beta   111.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeAs2
_chemical_formula_sum   'Be1 Fe1 As2'
_cell_volume   53.76
_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
  Fe  Fe1  1  0.12  0.34  0.34  1.0
  As  As2  1  0.24  0.24  0.24  1.0
  As  As3  1  0.34  0.12  0.34  1.0

Be Fe As As