data_Mg2NbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   2.91
_cell_angle_alpha   97.93
_cell_angle_beta   97.93
_cell_angle_gamma   122.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbP
_chemical_formula_sum   'Mg2 Nb1 P1'
_cell_volume   70.14
_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  0.9  0.38  0.4  1.0
  Mg  Mg1  1  0.9  0.62  0.4  1.0
  Nb  Nb2  1  0.63  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Mg2NbP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.24
_cell_length_c   5.45
_cell_angle_alpha   114.18
_cell_angle_beta   97.93
_cell_angle_gamma   105.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbP
_chemical_formula_sum   'Mg2 Nb1 P1'
_cell_volume   70.14
_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  0.01  0.62  0.52  1.0
  Mg  Mg1  1  0.78  0.38  0.28  1.0
  Nb  Nb2  1  0.0  0.0  0.63  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Mg Mg Nb P