data_Zr2BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.58
_cell_angle_alpha   91.58
_cell_angle_beta   91.58
_cell_angle_gamma   41.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BAs
_chemical_formula_sum   'Zr2 B1 As1'
_cell_volume   64.94
_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
  Zr  Zr2  1  0.22  0.0  0.11  1.0
  Zr  Zr3  1  0.15  0.0  0.36  1.0
  B  B1  1  0.67  0.0  0.19  1.0
  As  As0  1  0.33  0.0  0.29  1.0

data_Zr2BAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.72
_cell_length_c   5.22
_cell_angle_alpha   110.86
_cell_angle_beta   91.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BAs
_chemical_formula_sum   'Zr2 B1 As1'
_cell_volume   64.94
_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
  Zr  Zr0  1  0.64  0.0  0.85  1.0
  Zr  Zr1  1  0.89  0.0  0.78  1.0
  B  B2  1  0.81  0.0  0.33  1.0
  As  As3  1  0.71  0.0  0.67  1.0

Zr Zr B As