data_MgZnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnAs2
_chemical_formula_sum   'Mg1 Zn1 As2'
_cell_volume   75.39
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.85  1.0
  As  As0  1  0.01  0.0  0.73  1.0
  As  As1  1  0.01  0.0  0.96  1.0

data_MgZnAs2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.01
_cell_length_b   4.88
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   MgZnAs2
_chemical_formula_sum   'Mg2 Zn2 As4'
_cell_volume   150.78
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.15  1.0
  As  As2  2  0.0  0.0  0.04  1.0
  As  As3  2  0.0  0.0  0.27  1.0

Mg Zn As As
Mg Zn As As 0 3 o o - 1 2 o o o 1 3 o o o 