data_NbCo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2As
_chemical_formula_sum   'Nb1 Co2 As1'
_cell_volume   52.86
_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  0.0  0.75  1.0
  Co  Co1  1  0.88  0.0  0.87  1.0
  Co  Co2  1  0.0  0.88  0.87  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_NbCo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   125.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCo2As
_chemical_formula_sum   'Nb2 Co4 As2'
_cell_volume   105.72
_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
  Nb  Nb0  2  0.25  0.0  0.25  1.0
  Co  Co1  4  0.07  0.06  0.0  1.0
  As  As2  2  0.0  0.0  0.0  1.0

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