data_LiNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   141.64
_cell_angle_beta   133.64
_cell_angle_gamma   61.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiAs
_chemical_formula_sum   'Li1 Ni1 As1'
_cell_volume   38.62
_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
  Li  Li1  1  0.0  0.0  0.54  1.0
  Ni  Ni2  1  0.0  0.0  0.98  1.0
  As  As0  1  0.0  0.0  0.09  1.0

data_LiNiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.49
_cell_length_c   4.43
_cell_angle_alpha   113.18
_cell_angle_beta   109.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiAs
_chemical_formula_sum   'Li1 Ni1 As1'
_cell_volume   38.62
_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
  Li  Li0  1  0.0  0.54  0.54  1.0
  Ni  Ni1  1  0.0  0.98  0.98  1.0
  As  As2  1  0.0  0.09  0.09  1.0

Li Ni As