data_CrReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.55
_cell_angle_alpha   105.38
_cell_angle_beta   105.38
_cell_angle_gamma   39.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrReAs2
_chemical_formula_sum   'Cr1 Re1 As2'
_cell_volume   58.94
_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  Cr2  1  0.63  0.0  0.52  1.0
  Re  Re3  1  0.22  0.0  0.81  1.0
  As  As0  1  1.0  0.0  0.24  1.0
  As  As1  1  0.21  0.0  0.98  1.0

data_CrReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.55
_cell_length_c   4.6
_cell_angle_alpha   105.38
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrReAs2
_chemical_formula_sum   'Cr1 Re1 As2'
_cell_volume   58.94
_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  0.52  0.63  1.0
  Re  Re1  1  0.0  0.81  0.22  1.0
  As  As2  1  0.0  0.24  1.0  1.0
  As  As3  1  0.0  0.98  0.21  1.0

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