data_Zn2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   138.75
_cell_angle_beta   138.75
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoAs
_chemical_formula_sum   'Zn2 Mo1 As1'
_cell_volume   61.21
_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
  Zn  Zn2  1  0.0  0.84  0.26  1.0
  Zn  Zn3  1  0.84  0.0  0.26  1.0
  Mo  Mo1  1  0.0  0.0  0.53  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Zn2MoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   119.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2MoAs
_chemical_formula_sum   'Zn4 Mo2 As2'
_cell_volume   122.41
_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
  Zn  Zn0  4  0.42  0.42  0.58  1.0
  Mo  Mo1  2  0.0  0.0  0.47  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Zn Zn Mo As