data_CrRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.52
_cell_angle_alpha   97.89
_cell_angle_beta   97.89
_cell_angle_gamma   35.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2As
_chemical_formula_sum   'Cr1 Re2 As1'
_cell_volume   58.35
_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
  Re  Re2  1  0.94  0.0  0.44  1.0
  Re  Re3  1  0.44  0.0  0.03  1.0
  As  As0  1  0.19  0.0  0.23  1.0

data_CrRe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.52
_cell_length_c   4.75
_cell_angle_alpha   97.89
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2As
_chemical_formula_sum   'Cr1 Re2 As1'
_cell_volume   58.35
_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
  Re  Re1  1  0.0  0.03  0.44  1.0
  Re  Re2  1  0.0  0.44  0.94  1.0
  As  As3  1  0.0  0.23  0.19  1.0

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