data_Ca2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   43.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAs
_chemical_formula_sum   'Ca2 Ni1 As1'
_cell_volume   93.4
_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  0.4  1.0
  Ca  Ca2  1  0.1  0.0  0.44  1.0
  Ni  Ni3  1  0.0  0.0  0.12  1.0
  As  As0  1  0.1  0.0  0.28  1.0

data_Ca2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   111.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAs
_chemical_formula_sum   'Ca2 Ni1 As1'
_cell_volume   93.4
_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  0.56  0.1  0.56  1.0
  Ca  Ca1  1  0.6  0.0  0.6  1.0
  Ni  Ni2  1  0.88  0.0  0.88  1.0
  As  As3  1  0.72  0.1  0.72  1.0

Ca Ca Ni As