data_Ca2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.6
_cell_angle_alpha   104.31
_cell_angle_beta   104.31
_cell_angle_gamma   50.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiP
_chemical_formula_sum   'Ca2 Ni1 P1'
_cell_volume   95.33
_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  0.64  0.0  0.78  1.0
  Ca  Ca1  1  0.52  0.0  0.57  1.0
  Ni  Ni2  1  0.08  0.0  0.18  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ca2NiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.41
_cell_length_c   6.6
_cell_angle_alpha   104.31
_cell_angle_beta   90.0
_cell_angle_gamma   115.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiP
_chemical_formula_sum   'Ca2 Ni1 P1'
_cell_volume   95.33
_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  0.36  0.22  1.0
  Ca  Ca1  1  0.0  0.48  0.43  1.0
  Ni  Ni2  1  0.0  0.92  0.82  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Ca Ni P
Ca Ca Ni P 0 1 o o o 2 3 o o o 