data_Ca2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   29.97
_cell_angle_beta   29.97
_cell_angle_gamma   29.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAs
_chemical_formula_sum   'Ca2 Ni1 As1'
_cell_volume   98.37
_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  0.0  0.0  0.34  1.0
  Ca  Ca2  1  0.0  0.0  0.52  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.93  1.0

data_Ca2NiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   3.95
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2NiAs
_chemical_formula_sum   'Ca4 Ni2 As2'
_cell_volume   196.74
_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
  Ca  Ca0  2  0.0  0.0  0.66  1.0
  Ca  Ca1  2  0.0  0.0  0.48  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.07  1.0

Ca Ca Ni As