data_NaZrBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   5.99
_cell_angle_alpha   92.6
_cell_angle_beta   92.6
_cell_angle_gamma   30.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrBe2
_chemical_formula_sum   'Na1 Zr1 Be2'
_cell_volume   74.46
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.63  0.0  0.99  1.0
  Be  Be0  1  0.22  0.0  0.04  1.0
  Be  Be1  1  0.04  0.0  0.94  1.0

data_NaZrBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.95
_cell_length_c   5.99
_cell_angle_alpha   92.6
_cell_angle_beta   90.0
_cell_angle_gamma   105.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrBe2
_chemical_formula_sum   'Na1 Zr1 Be2'
_cell_volume   74.46
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.37  0.01  1.0
  Be  Be2  1  0.0  0.78  0.96  1.0
  Be  Be3  1  0.0  0.96  0.06  1.0

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