data_Zn2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CoAs
_chemical_formula_sum   'Zn2 Co1 As1'
_cell_volume   57.26
_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  0.23  0.94  0.5  1.0
  Zn  Zn3  1  0.23  0.06  0.5  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.46  0.0  0.0  1.0

data_Zn2CoAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.59
_cell_length_b   3.0
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   115.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zn2CoAs
_chemical_formula_sum   'Zn2 Co1 As1'
_cell_volume   57.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zn0  1  0.23  0.5  0.06  1.0
  Zn  Zn1  1  0.23  0.5  0.94  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.46  0.0  0.0  1.0

Zn Zn Co As
Zn Zn Co As 0 1 o + o 0 2 o + + 0 2 o + o 0 3 o + + 0 3 o + o 1 2 o o + 1 2 o o o 1 3 o o + 1 3 o o o 2 3 o o o 