data_NiBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.57
_cell_angle_alpha   99.97
_cell_angle_beta   99.97
_cell_angle_gamma   50.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBAs2
_chemical_formula_sum   'Ni1 B1 As2'
_cell_volume   63.55
_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  0.83  0.0  0.83  1.0
  B  B2  1  0.81  0.0  0.09  1.0
  As  As0  1  0.89  0.0  0.68  1.0
  As  As1  1  0.45  0.0  0.6  1.0

data_NiBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.89
_cell_length_c   5.57
_cell_angle_alpha   99.97
_cell_angle_beta   90.0
_cell_angle_gamma   115.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBAs2
_chemical_formula_sum   'Ni1 B1 As2'
_cell_volume   63.55
_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  0.17  0.17  1.0
  B  B1  1  0.0  0.19  0.91  1.0
  As  As2  1  0.0  0.11  0.32  1.0
  As  As3  1  0.0  0.55  0.4  1.0

Ni B As As
Ni B As As 0 2 o o o 0 1 o o + 0 3 o o o 2 3 o o o 