data_Nb2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoAs
_chemical_formula_sum   'Nb2 Co1 As1'
_cell_volume   62.55
_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
  Nb  Nb2  1  0.82  0.0  0.19  1.0
  Nb  Nb3  1  0.0  0.0  0.51  1.0
  Co  Co1  1  0.0  0.0  0.12  1.0
  As  As0  1  0.82  0.0  0.55  1.0

data_Nb2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoAs
_chemical_formula_sum   'Nb2 Co1 As1'
_cell_volume   62.55
_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
  Nb  Nb0  1  0.0  0.0  0.51  1.0
  Nb  Nb1  1  0.82  0.0  0.19  1.0
  Co  Co2  1  0.0  0.0  0.12  1.0
  As  As3  1  0.82  0.0  0.55  1.0

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