data_Ca2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.45
_cell_angle_alpha   100.7
_cell_angle_beta   100.7
_cell_angle_gamma   47.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAs
_chemical_formula_sum   'Ca2 Ni1 As1'
_cell_volume   97.08
_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
  Ca  Ca1  1  0.45  0.0  0.82  1.0
  Ca  Ca2  1  0.85  0.0  0.48  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.15  0.0  0.65  1.0

data_Ca2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.26
_cell_length_c   7.45
_cell_angle_alpha   100.7
_cell_angle_beta   90.0
_cell_angle_gamma   113.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAs
_chemical_formula_sum   'Ca2 Ni1 As1'
_cell_volume   97.08
_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
  Ca  Ca0  1  0.0  0.15  0.52  1.0
  Ca  Ca1  1  0.0  0.55  0.18  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.85  0.35  1.0

Ca Ca Ni As