data_FeNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiAs
_chemical_formula_sum   'Fe1 Ni1 As1'
_cell_volume   38.74
_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
  Fe  Fe1  1  0.0  0.0  0.82  1.0
  Ni  Ni2  1  0.0  0.27  0.12  1.0
  As  As0  1  0.97  0.14  0.84  1.0

data_FeNiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiAs
_chemical_formula_sum   'Fe1 Ni1 As1'
_cell_volume   38.74
_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
  Fe  Fe0  1  0.82  0.0  0.0  1.0
  Ni  Ni1  1  0.12  0.0  0.27  1.0
  As  As2  1  0.84  0.97  0.14  1.0

Fe Ni As
Fe Ni As 0 2 - o o 1 2 - o - 