data_NiB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.4
_cell_angle_alpha   104.28
_cell_angle_beta   104.28
_cell_angle_gamma   45.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2As
_chemical_formula_sum   'Ni1 B2 As1'
_cell_volume   46.23
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.05  0.0  0.3  1.0
  B  B2  1  0.97  0.0  0.94  1.0
  As  As0  1  0.01  0.0  0.12  1.0

data_NiB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.91
_cell_length_c   4.4
_cell_angle_alpha   104.28
_cell_angle_beta   90.0
_cell_angle_gamma   112.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2As
_chemical_formula_sum   'Ni1 B2 As1'
_cell_volume   46.23
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.03  0.06  1.0
  B  B2  1  0.0  0.95  0.7  1.0
  As  As3  1  0.0  0.99  0.88  1.0

Ni B B As