data_Sc2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   143.71
_cell_angle_beta   138.46
_cell_angle_gamma   56.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiAs
_chemical_formula_sum   'Sc2 Ni1 As1'
_cell_volume   70.42
_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
  Sc  Sc2  1  0.0  0.01  0.83  1.0
  Sc  Sc3  1  0.0  0.0  0.52  1.0
  Ni  Ni1  1  0.0  0.0  0.22  1.0
  As  As0  1  0.0  0.01  0.39  1.0

data_Sc2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.01
_cell_length_c   5.65
_cell_angle_alpha   110.77
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiAs
_chemical_formula_sum   'Sc2 Ni1 As1'
_cell_volume   70.42
_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
  Sc  Sc0  1  0.0  0.52  0.52  1.0
  Sc  Sc1  1  0.99  0.82  0.82  1.0
  Ni  Ni2  1  0.0  0.22  0.22  1.0
  As  As3  1  0.99  0.39  0.39  1.0

Sc Sc Ni As
Sc Sc Ni As 0 1 o o o 1 3 o o o 2 3 o o o 