data_NbMo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   143.92
_cell_angle_beta   132.87
_cell_angle_gamma   60.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2As
_chemical_formula_sum   'Nb1 Mo2 As1'
_cell_volume   64.11
_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
  Nb  Nb3  1  0.0  0.12  0.0  1.0
  Mo  Mo1  1  0.65  0.0  0.01  1.0
  Mo  Mo2  1  0.0  0.0  0.91  1.0
  As  As0  1  0.0  0.0  0.25  1.0

data_NbMo2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.25
_cell_length_c   5.31
_cell_angle_alpha   113.57
_cell_angle_beta   108.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2As
_chemical_formula_sum   'Nb1 Mo2 As1'
_cell_volume   64.11
_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
  Nb  Nb0  1  0.88  0.88  0.88  1.0
  Mo  Mo1  1  0.0  0.01  0.36  1.0
  Mo  Mo2  1  0.0  0.91  0.91  1.0
  As  As3  1  0.0  0.25  0.25  1.0

Nb Mo Mo As
Nb Mo Mo As 0 2 o o - 1 3 + o o 