data_BeSi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi2As
_chemical_formula_sum   'Be1 Si2 As1'
_cell_volume   59.14
_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
  Si  Si2  1  0.42  0.53  0.29  1.0
  Si  Si3  1  0.42  0.47  0.29  1.0
  As  As0  1  0.42  0.0  0.0  1.0

data_BeSi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi2As
_chemical_formula_sum   'Be1 Si2 As1'
_cell_volume   59.14
_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
  Si  Si1  1  0.42  0.47  0.29  1.0
  Si  Si2  1  0.42  0.53  0.29  1.0
  As  As3  1  0.42  0.0  0.0  1.0

Be Si Si As
Be Si Si As 0 3 o o o 1 2 o o o 