data_ZnNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   152.65
_cell_angle_beta   152.65
_cell_angle_gamma   39.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiAs
_chemical_formula_sum   'Zn1 Ni1 As1'
_cell_volume   45.12
_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
  Zn  Zn2  1  0.0  0.0  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.79  1.0
  As  As0  1  0.0  0.0  0.96  1.0

data_ZnNiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnNiAs
_chemical_formula_sum   'Zn2 Ni2 As2'
_cell_volume   90.24
_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
  Zn  Zn0  2  0.31  0.5  0.81  1.0
  Ni  Ni1  2  0.29  0.5  0.79  1.0
  As  As2  2  0.46  0.5  0.96  1.0

Zn Ni As