data_MgZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   137.51
_cell_angle_beta   137.51
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2As
_chemical_formula_sum   'Mg1 Zn2 As1'
_cell_volume   70.99
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.96  0.32  1.0
  Zn  Zn3  1  0.96  0.0  0.32  1.0
  As  As0  1  0.0  0.0  0.64  1.0

data_MgZn2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   120.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZn2As
_chemical_formula_sum   'Mg2 Zn4 As2'
_cell_volume   141.98
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  4  0.16  0.48  0.64  1.0
  As  As2  2  0.36  0.0  0.36  1.0

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