data_Ca2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   147.61
_cell_angle_beta   142.44
_cell_angle_gamma   50.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiP
_chemical_formula_sum   'Ca2 Ni1 P1'
_cell_volume   92.85
_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  0.12  0.92  1.0
  Ca  Ca1  1  0.0  0.0  0.08  1.0
  Ni  Ni2  1  0.0  0.12  0.84  1.0
  P  P3  1  0.0  0.0  0.04  1.0

data_Ca2NiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.24
_cell_length_c   6.59
_cell_angle_alpha   108.78
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiP
_chemical_formula_sum   'Ca2 Ni1 P1'
_cell_volume   92.85
_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  0.08  0.2  0.2  1.0
  Ca  Ca1  1  0.92  0.92  0.92  1.0
  Ni  Ni2  1  0.16  0.28  0.28  1.0
  P  P3  1  0.96  0.96  0.96  1.0

Ca Ca Ni P