data_Na2BeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   7.97
_cell_angle_alpha   102.43
_cell_angle_beta   102.43
_cell_angle_gamma   59.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BeAs
_chemical_formula_sum   'Na2 Be1 As1'
_cell_volume   96.85
_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
  Na  Na2  1  0.52  0.0  0.13  1.0
  Na  Na3  1  0.55  0.0  0.52  1.0
  Be  Be1  1  0.14  0.0  0.83  1.0
  As  As0  1  0.33  0.0  0.83  1.0

data_Na2BeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.81
_cell_length_c   7.97
_cell_angle_alpha   102.43
_cell_angle_beta   90.0
_cell_angle_gamma   119.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BeAs
_chemical_formula_sum   'Na2 Be1 As1'
_cell_volume   96.85
_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
  Na  Na0  1  0.0  0.45  0.48  1.0
  Na  Na1  1  0.0  0.48  0.87  1.0
  Be  Be2  1  0.0  0.86  0.17  1.0
  As  As3  1  0.0  0.67  0.17  1.0

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