data_MnZnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.76
_cell_angle_alpha   97.33
_cell_angle_beta   97.33
_cell_angle_gamma   31.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnAs2
_chemical_formula_sum   'Mn1 Zn1 As2'
_cell_volume   67.47
_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
  Mn  Mn2  1  0.75  0.0  0.08  1.0
  Zn  Zn3  1  0.86  0.0  0.81  1.0
  As  As0  1  0.31  0.0  0.36  1.0
  As  As1  1  0.46  0.0  0.55  1.0

data_MnZnAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.76
_cell_length_c   5.19
_cell_angle_alpha   97.33
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnAs2
_chemical_formula_sum   'Mn1 Zn1 As2'
_cell_volume   67.47
_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
  Mn  Mn0  1  0.0  0.08  0.75  1.0
  Zn  Zn1  1  0.0  0.81  0.86  1.0
  As  As2  1  0.0  0.36  0.31  1.0
  As  As3  1  0.0  0.55  0.46  1.0

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