data_CaNi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.44
_cell_angle_alpha   110.37
_cell_angle_beta   110.37
_cell_angle_gamma   59.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2P
_chemical_formula_sum   'Ca1 Ni2 P1'
_cell_volume   66.41
_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  0.03  0.0  0.67  1.0
  Ni  Ni1  1  0.03  0.0  0.76  1.0
  Ni  Ni2  1  0.6  0.0  0.47  1.0
  P  P3  1  0.32  0.0  0.58  1.0

data_CaNi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.93
_cell_length_c   5.44
_cell_angle_alpha   110.37
_cell_angle_beta   90.0
_cell_angle_gamma   119.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2P
_chemical_formula_sum   'Ca1 Ni2 P1'
_cell_volume   66.41
_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  0.97  0.33  1.0
  Ni  Ni1  1  0.0  0.4  0.53  1.0
  Ni  Ni2  1  0.0  0.97  0.24  1.0
  P  P3  1  0.0  0.68  0.42  1.0

Ca Ni Ni P