data_MgNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2As
_chemical_formula_sum   'Mg1 Nb2 As1'
_cell_volume   74.94
_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  Mg1  1  0.0  0.0  0.23  1.0
  Nb  Nb2  1  0.78  0.0  0.62  1.0
  Nb  Nb3  1  0.0  0.0  0.47  1.0
  As  As0  1  0.78  0.0  0.52  1.0

data_MgNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2As
_chemical_formula_sum   'Mg1 Nb2 As1'
_cell_volume   74.94
_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  0.23  1.0
  Nb  Nb1  1  0.0  0.0  0.47  1.0
  Nb  Nb2  1  0.78  0.0  0.62  1.0
  As  As3  1  0.78  0.0  0.52  1.0

Mg Nb Nb As
Mg Nb Nb As 0 2 o o o 1 3 o o o 2 3 - o o 