data_BeZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.38
_cell_angle_alpha   97.35
_cell_angle_beta   97.35
_cell_angle_gamma   31.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2As
_chemical_formula_sum   'Be1 Zn2 As1'
_cell_volume   60.02
_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
  Zn  Zn2  1  0.04  0.0  0.01  1.0
  Zn  Zn3  1  0.23  0.0  0.33  1.0
  As  As0  1  0.64  0.0  0.17  1.0

data_BeZn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.38
_cell_length_c   5.13
_cell_angle_alpha   97.35
_cell_angle_beta   105.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2As
_chemical_formula_sum   'Be1 Zn2 As1'
_cell_volume   60.02
_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
  Zn  Zn1  1  0.0  0.01  0.04  1.0
  Zn  Zn2  1  0.0  0.33  0.23  1.0
  As  As3  1  0.0  0.17  0.64  1.0

Be Zn Zn As
Be Zn Zn As 0 1 o o o 0 2 o o o 0 3 - o o 1 2 o o o 1 3 - o o 2 3 o o o 