data_CrMoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   142.34
_cell_angle_beta   142.34
_cell_angle_gamma   54.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoAs
_chemical_formula_sum   'Cr1 Mo1 As1'
_cell_volume   41.97
_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  0.92  1.0
  Mo  Mo2  1  0.0  0.0  0.75  1.0
  As  As0  1  0.0  0.0  0.55  1.0

data_CrMoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   117.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrMoAs
_chemical_formula_sum   'Cr2 Mo2 As2'
_cell_volume   83.95
_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  2  0.42  0.5  0.92  1.0
  Mo  Mo1  2  0.25  0.5  0.75  1.0
  As  As2  2  0.05  0.5  0.55  1.0

Cr Mo As