data_MgNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   145.02
_cell_angle_beta   145.02
_cell_angle_gamma   50.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiP
_chemical_formula_sum   'Mg1 Ni1 P1'
_cell_volume   43.55
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.75  1.0
  P  P2  1  0.0  0.0  0.49  1.0

data_MgNiP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   115.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNiP
_chemical_formula_sum   'Mg2 Ni2 P2'
_cell_volume   87.1
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.25  0.5  0.75  1.0
  P  P2  2  0.49  0.0  0.49  1.0

Mg Ni P
Mg Ni P 0 1 o o - 1 2 o o o 