data_FeNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiAs2
_chemical_formula_sum   'Fe1 Ni1 As2'
_cell_volume   61.96
_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  Fe2  1  0.0  0.0  0.64  1.0
  Ni  Ni3  1  0.48  0.48  0.18  1.0
  As  As0  1  0.0  0.0  0.36  1.0
  As  As1  1  0.48  0.48  0.42  1.0

data_FeNiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeNiAs2
_chemical_formula_sum   'Fe2 Ni2 As4'
_cell_volume   123.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.64  1.0
  Ni  Ni1  2  0.48  0.0  0.18  1.0
  As  As2  2  0.0  0.0  0.36  1.0
  As  As3  2  0.48  0.0  0.42  1.0

Fe Ni As As