data_Sb2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   39.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2MoAs
_chemical_formula_sum   'Sb2 Mo1 As1'
_cell_volume   84.96
_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
  Sb  Sb2  1  0.0  0.0  0.12  1.0
  Sb  Sb3  1  0.28  0.0  0.04  1.0
  Mo  Mo1  1  0.28  0.0  0.16  1.0
  As  As0  1  0.0  0.0  0.77  1.0

data_Sb2MoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.56
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   110.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2MoAs
_chemical_formula_sum   'Sb2 Mo1 As1'
_cell_volume   84.96
_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
  Sb  Sb0  1  0.88  0.0  0.88  1.0
  Sb  Sb1  1  0.96  0.28  0.96  1.0
  Mo  Mo2  1  0.84  0.28  0.84  1.0
  As  As3  1  0.23  0.0  0.23  1.0

Sb Sb Mo As
Sb Sb Mo As 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o - 