data_Na2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   133.65
_cell_angle_beta   133.65
_cell_angle_gamma   67.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BiAs
_chemical_formula_sum   'Na2 Bi1 As1'
_cell_volume   98.1
_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  0.0  0.26  0.39  1.0
  Na  Na3  1  0.26  0.0  0.39  1.0
  Bi  Bi1  1  0.0  0.0  0.78  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Na2BiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   123.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2BiAs
_chemical_formula_sum   'Na4 Bi2 As2'
_cell_volume   196.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.24  0.37  0.87  1.0
  Bi  Bi1  2  0.22  0.0  0.22  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Na Na Bi As
Na Na Bi As 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o + 