data_Cr2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   134.34
_cell_angle_beta   134.34
_cell_angle_gamma   66.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiAs
_chemical_formula_sum   'Cr2 Ni1 As1'
_cell_volume   48.07
_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  0.77  0.91  1.0
  Cr  Cr2  1  0.77  0.0  0.91  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.82  1.0

data_Cr2NiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   123.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2NiAs
_chemical_formula_sum   'Cr4 Ni2 As2'
_cell_volume   96.13
_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
  Cr  Cr0  4  0.48  0.39  0.86  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.18  0.0  0.18  1.0

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