data_CrNi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   31.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2As
_chemical_formula_sum   'Cr1 Ni2 As1'
_cell_volume   49.07
_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
  Cr  Cr1  1  0.0  0.0  0.19  1.0
  Ni  Ni2  1  0.88  0.0  0.72  1.0
  Ni  Ni3  1  0.0  0.0  0.63  1.0
  As  As0  1  0.88  0.0  0.99  1.0

data_CrNi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   3.75
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2As
_chemical_formula_sum   'Cr1 Ni2 As1'
_cell_volume   49.07
_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
  Cr  Cr0  1  0.81  0.0  0.81  1.0
  Ni  Ni1  1  0.28  0.88  0.28  1.0
  Ni  Ni2  1  0.37  0.0  0.37  1.0
  As  As3  1  0.01  0.88  0.01  1.0

Cr Ni Ni As
Cr Ni Ni As 0 3 - o - 1 2 + o o 1 3 o o o 