data_Mo3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   144.33
_cell_angle_beta   132.54
_cell_angle_gamma   60.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3As
_chemical_formula_sum   'Mo3 As1'
_cell_volume   61.78
_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
  Mo  Mo1  1  0.0  0.0  0.53  1.0
  Mo  Mo2  1  0.0  0.12  0.3  1.0
  Mo  Mo3  1  0.61  0.0  0.23  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Mo3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.23
_cell_length_c   5.26
_cell_angle_alpha   113.73
_cell_angle_beta   107.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3As
_chemical_formula_sum   'Mo3 As1'
_cell_volume   61.78
_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
  Mo  Mo0  1  0.38  0.77  0.38  1.0
  Mo  Mo1  1  0.47  0.47  0.47  1.0
  Mo  Mo2  1  0.7  0.81  0.81  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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