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P
1.0
        3.3099999428         0.0000000000         0.0000000000
        0.0000000000         4.3800001144         0.0000000000
        0.0000000000         0.0000000000        10.5000000000
    P
    8
Direct
     0.000000000         0.090000004         0.097999997
     0.000000000         0.909999967         0.902000010
     0.000000000         0.590000033         0.402000010
     0.000000000         0.409999996         0.597999990
     0.500000000         0.090000004         0.597999990
     0.500000000         0.909999967         0.402000010
     0.500000000         0.590000033         0.902000010
     0.500000000         0.409999996         0.097999997
http://blog.sciencenet.cn/u/pfliu89
2Â¥2021-05-28 14:26:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

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newbie

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# generated using pymatgen
data_P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30611000
_cell_length_b   11.22110200
_cell_length_c   4.55241800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P
_chemical_formula_sum   P8
_cell_volume   168.88650222
_cell_formula_units_Z   8
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
  P  P0  1  0.00000000  0.59449400  0.91348300  1
  P  P1  1  0.50000000  0.90550600  0.08651700  1
  P  P2  1  0.00000000  0.90550600  0.41348300  1
  P  P3  1  0.50000000  0.59449400  0.58651700  1
  P  P4  1  0.50000000  0.09449400  0.91348300  1
  P  P5  1  0.00000000  0.40550600  0.08651700  1
  P  P6  1  0.50000000  0.40550600  0.41348300  1
  P  P7  1  0.00000000  0.09449400  0.58651700  1
3Â¥2021-05-29 00:10:10
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