data_Ni6As7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   36.29
_cell_angle_beta   36.29
_cell_angle_gamma   36.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni6As7
_chemical_formula_sum   'Ni6 As7'
_cell_volume   217.37
_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
  Ni  Ni7  1  0.0  0.0  0.34  1.0
  Ni  Ni8  1  0.0  0.0  0.44  1.0
  Ni  Ni9  1  0.0  0.0  0.81  1.0
  Ni  Ni10  1  0.0  0.0  0.97  1.0
  Ni  Ni11  1  0.0  0.0  0.71  1.0
  Ni  Ni12  1  0.0  0.0  0.07  1.0
  As  As0  1  0.0  0.46  0.02  1.0
  As  As1  1  0.33  0.77  0.02  1.0
  As  As2  1  0.67  0.77  0.02  1.0
  As  As3  1  0.0  0.54  0.75  1.0
  As  As4  1  0.33  0.23  0.75  1.0
  As  As5  1  0.67  0.23  0.75  1.0
  As  As6  1  0.0  0.0  0.0  1.0

data_Ni6As7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   8.85
_cell_angle_alpha   71.86
_cell_angle_beta   71.86
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni6As7
_chemical_formula_sum   'Ni6 As7'
_cell_volume   217.37
_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
  Ni  Ni0  1  0.0  0.03  0.97  1.0
  Ni  Ni1  1  0.0  0.19  0.81  1.0
  Ni  Ni2  1  0.0  0.29  0.71  1.0
  Ni  Ni3  1  0.0  0.56  0.44  1.0
  Ni  Ni4  1  0.0  0.66  0.34  1.0
  Ni  Ni5  1  0.0  0.93  0.07  1.0
  As  As6  1  0.0  0.0  0.0  1.0
  As  As7  1  0.23  0.98  0.46  1.0
  As  As8  1  0.23  0.98  0.12  1.0
  As  As9  1  0.46  0.25  0.29  1.0
  As  As10  1  0.54  0.98  0.49  1.0
  As  As11  1  0.77  0.25  0.32  1.0
  As  As12  1  0.77  0.25  0.66  1.0

Ni Ni Ni Ni Ni Ni As As As As As As As