data_CrNi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   4.15
_cell_angle_alpha   124.13
_cell_angle_beta   124.13
_cell_angle_gamma   82.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2As
_chemical_formula_sum   'Cr1 Ni2 As1'
_cell_volume   47.05
_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  0.0  1.0
  Ni  Ni2  1  0.94  0.0  0.55  1.0
  Ni  Ni3  1  0.0  0.0  0.11  1.0
  As  As0  1  0.0  0.94  0.55  1.0

data_CrNi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.15
_cell_angle_alpha   117.93
_cell_angle_beta   117.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2As
_chemical_formula_sum   'Cr1 Ni2 As1'
_cell_volume   47.05
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.45  0.0  0.39  1.0
  Ni  Ni2  1  0.89  0.0  0.89  1.0
  As  As3  1  0.39  0.94  0.39  1.0

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